ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate

C17H23NO3 — CID 72761340

IUPACethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC(NCc2ccccc2)C1
InChIInChI=1S/C17H23NO3/c1-3-21-16(20)17(13(2)19)10-9-15(11-17)18-12-14-7-5-4-6-8-14/h4-8,15,18H,3,9-12H2,1-2H3
InChIKeyFWCLYOMSQPNVCV-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.47
Rot. Bonds6

About ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate

ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate (PubChem CID 72761340) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
PubChem CID72761340
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Nameethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CCC(NCc2ccccc2)C1
InChIInChI=1S/C17H23NO3/c1-3-21-16(20)17(13(2)19)10-9-15(11-17)18-12-14-7-5-4-6-8-14/h4-8,15,18H,3,9-12H2,1-2H3
InChIKeyFWCLYOMSQPNVCV-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
ethyl 1-(benzylamino)-3-ethylcyclopentane-1-carboxylate
CID 64513801
diethyl 3-phenylmethoxycyclopentane-1,1-dicarboxylate
CID 18970180
ethyl (2S)-5-(benzylamino)piperidine-2-carboxylate
CID 175512442
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
ethyl 2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818349
cis-ethyl (1S,2R)-2-(benzylamino)-5,5-difluorocyclohexane-1-carboxylate
CID 70818344
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate
CID 171371464
diethyl 1-(benzylamino)-3-ethenylidene-1H-indene-2,2-dicarboxylate
CID 102285037
ethyl 2-(benzylcarbamoyl)oxirane-2-carboxylate
CID 54049560
methyl 1-(benzylamino)-3-ethylcyclopentane-1-carboxylate
CID 64513799

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate (CID 72761340) is ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(C(C)=O)CCC(NCc2ccccc2)C1.
What is the InChIKey of ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate?
The InChIKey is FWCLYOMSQPNVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-21-16(20)17(13(2)19)10-9-15(11-17)18-12-14-7-5-4-6-8-14/h4-8,15,18H,3,9-12H2,1-2H3.
What are the key properties of ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate?
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 72761340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).