benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate

C20H21NO2 — CID 134949064

IUPACbenzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C20H21NO2/c1-16-13-21(14-19(16)12-17-8-4-2-5-9-17)20(22)23-15-18-10-6-3-7-11-18/h2-12,16H,13-15H2,1H3/b19-12+
InChIKeyFCPYEMNBMSHUKC-XDHOZWIPSA-N
MW307.39 g/mol
LogP4.36
Rot. Bonds3

About benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate

benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate (PubChem CID 134949064) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
PubChem CID134949064
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Namebenzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)C/C1=C\c1ccccc1
InChIInChI=1S/C20H21NO2/c1-16-13-21(14-19(16)12-17-8-4-2-5-9-17)20(22)23-15-18-10-6-3-7-11-18/h2-12,16H,13-15H2,1H3/b19-12+
InChIKeyFCPYEMNBMSHUKC-XDHOZWIPSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
benzyl 3-methyl-5-oxopiperidine-1-carboxylate
CID 163219670
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029

Frequently Asked Questions

What is the IUPAC name of benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate (CID 134949064) is benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate is CC1CN(C(=O)OCc2ccccc2)C/C1=C\c1ccccc1.
What is the InChIKey of benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate?
The InChIKey is FCPYEMNBMSHUKC-XDHOZWIPSA-N. The full InChI is InChI=1S/C20H21NO2/c1-16-13-21(14-19(16)12-17-8-4-2-5-9-17)20(22)23-15-18-10-6-3-7-11-18/h2-12,16H,13-15H2,1H3/b19-12+.
What are the key properties of benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate?
benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 134949064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).