benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate

C16H21NO2 — CID 23533654

IUPACbenzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
SMILESCC(C)=NC1CCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO2/c1-12(2)17-15-9-8-14(10-15)16(18)19-11-13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3
InChIKeyWHVAEAZROVXMBD-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.38
Rot. Bonds4

About benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate

benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate (PubChem CID 23533654) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
PubChem CID23533654
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namebenzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate
SMILESCC(C)=NC1CCC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO2/c1-12(2)17-15-9-8-14(10-15)16(18)19-11-13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3
InChIKeyWHVAEAZROVXMBD-UHFFFAOYSA-N
XLogP3.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cis-benzyl (1S,3R)-3-(benzhydrylideneamino)cyclopentane-1-carboxylate
CID 58885212
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 3-methoxycyclopentane-1-carboxylate
CID 175265399
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 2-acetyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5-carboxylate
CID 118883102
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
benzyl (3R)-3-phenylmethoxycyclohexane-1-carboxylate
CID 59011020
benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
CID 142754722

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate?
The IUPAC name of benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate (CID 23533654) is benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate?
The canonical SMILES for benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate is CC(C)=NC1CCC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate?
The InChIKey is WHVAEAZROVXMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)17-15-9-8-14(10-15)16(18)19-11-13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3.
What are the key properties of benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate?
benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(propan-2-ylideneamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 23533654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).