benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride

C22H32ClNO3 — CID 91826939

IUPACbenzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride
SMILESCl.O=C1CCCC[C@]1(CCN1CCCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO3.ClH/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19;/h3-5,10-11H,1-2,6-9,12-18H2;1H/t22-;/m1./s1
InChIKeyXGNCBIXFTKCRSD-VZYDHVRKSA-N
MW393.96 g/mol
LogP4.55
Rot. Bonds6

About benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride

benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride (PubChem CID 91826939) has the molecular formula C22H32ClNO3 and a molecular weight of 393.96 g/mol. Its IUPAC name is benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride
PubChem CID91826939
Molecular FormulaC22H32ClNO3
Molecular Weight393.96 g/mol
Exact Mass393.21
IUPAC Namebenzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride
SMILESCl.O=C1CCCC[C@]1(CCN1CCCCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO3.ClH/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19;/h3-5,10-11H,1-2,6-9,12-18H2;1H/t22-;/m1./s1
InChIKeyXGNCBIXFTKCRSD-VZYDHVRKSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
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CID 15315569
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
ethyl 2-oxo-1-(2-phenylsulfanylethyl)cyclohexane-1-carboxylate
CID 103574697
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate
CID 142602862
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125

Frequently Asked Questions

What is the IUPAC name of benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride (CID 91826939) is benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride is Cl.O=C1CCCC[C@]1(CCN1CCCCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride?
The InChIKey is XGNCBIXFTKCRSD-VZYDHVRKSA-N. The full InChI is InChI=1S/C22H31NO3.ClH/c24-20-12-6-7-13-22(20,14-17-23-15-8-1-2-9-16-23)21(25)26-18-19-10-4-3-5-11-19;/h3-5,10-11H,1-2,6-9,12-18H2;1H/t22-;/m1./s1.
What are the key properties of benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride?
benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride has a molecular weight of 393.96 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 91826939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).