benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate

C21H28N2O3 — CID 142602862

IUPACbenzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate
SMILESCN(C)C=C1CN(C2(C(=O)OCc3ccccc3)CCCC2)CCC1=O
InChIInChI=1S/C21H28N2O3/c1-22(2)14-18-15-23(13-10-19(18)24)21(11-6-7-12-21)20(25)26-16-17-8-4-3-5-9-17/h3-5,8-9,14H,6-7,10-13,15-16H2,1-2H3
InChIKeyGUHNBKWVPFRSHS-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.76
Rot. Bonds5

About benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate

benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate (PubChem CID 142602862) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate
PubChem CID142602862
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Namebenzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate
SMILESCN(C)C=C1CN(C2(C(=O)OCc3ccccc3)CCCC2)CCC1=O
InChIInChI=1S/C21H28N2O3/c1-22(2)14-18-15-23(13-10-19(18)24)21(11-6-7-12-21)20(25)26-16-17-8-4-3-5-9-17/h3-5,8-9,14H,6-7,10-13,15-16H2,1-2H3
InChIKeyGUHNBKWVPFRSHS-UHFFFAOYSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride
CID 91826939
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
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CID 167739156
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
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CID 139435565
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate?
The IUPAC name of benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate (CID 142602862) is benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate is CN(C)C=C1CN(C2(C(=O)OCc3ccccc3)CCCC2)CCC1=O.
What is the InChIKey of benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate?
The InChIKey is GUHNBKWVPFRSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-22(2)14-18-15-23(13-10-19(18)24)21(11-6-7-12-21)20(25)26-16-17-8-4-3-5-9-17/h3-5,8-9,14H,6-7,10-13,15-16H2,1-2H3.
What are the key properties of benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate?
benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[3-(dimethylaminomethylidene)-4-oxopiperidin-1-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 142602862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).