ISDA: 1Q6K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TCO

IUPAC Name: TERT-BUTYL(1S)-1-CYCLOHEXYL-2-OXOETHYLCARBAMATE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1CCCCC1

InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChI Key: XDTMQSROBMDMFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H23 N O3

Molecular weight: 241.327

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	tert-butyl [(1S)-1-cyclohexyl-2-oxoethyl]carbamate
OpenEye OEToolkits	1.5.0	tert-butyl N-[(1S)-1-cyclohexyl-2-oxo-ethyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OC(C)(C)C)NC(C=O)C1CCCCC1
SMILES_CANONICAL	CACTVS	3.341	CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1
SMILES	CACTVS	3.341	CC(C)(C)OC(=O)N[CH](C=O)C1CCCCC1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(C)OC(=O)NC(C=O)C1CCCCC1
InChI	InChI	1.03	InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h9-11H,4-8H2,1-3H3,(H,14,16)/t11-/m1/s1
InChIKey	InChI	1.03	BDSGOSWEKUGHOV-LLVKDONJSA-N

Chemical Database Mapping