ISDA: 3ZMH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 78C

IUPAC Name: CYCLOPENTYL 2-OXO-4-PHENYLAZETIDINE-1-CARBOXYLATE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@@H](c2ccccc2)N1C(=O)OC1CCCC1

InChI: InChI=1S/C15H17NO3/c17-14-10-13(11-6-2-1-3-7-11)16(14)15(18)19-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2/t13-/m0/s1

InChI Key: HXGULOODWVYRBT-ZDUSSCGKSA-N

Physiochemical Descriptor:

Formula: C15 H17 N O3

Molecular weight: 259.300

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	cyclopentyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
OpenEye OEToolkits	1.9.2	cyclopentyl (4S)-2-oxidanylidene-4-phenyl-azetidine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC1CCCC1)N3C(=O)CC3c2ccccc2
InChI	InChI	1.03	InChI=1S/C15H17NO3/c17-14-10-13(11-6-2-1-3-7-11)16(14)15(18)19-12-8-4-5-9-12/h1-3,6-7,12-13H,4-5,8-10H2/t13-/m0/s1
InChIKey	InChI	1.03	HXGULOODWVYRBT-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1C[C@H](N1C(=O)OC2CCCC2)c3ccccc3
SMILES	CACTVS	3.385	O=C1C[CH](N1C(=O)OC2CCCC2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@@H]2CC(=O)N2C(=O)OC3CCCC3
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2CC(=O)N2C(=O)OC3CCCC3

Chemical Database Mapping

Database	Reference ID
PubChem	71447315
ZINC	ZINC000095920827