benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate

C19H18N2O2 — CID 66510827

IUPACbenzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H18N2O2/c20-11-17-12-21(13-18(17)16-9-5-2-6-10-16)19(22)23-14-15-7-3-1-4-8-15/h1-10,17-18H,12-14H2/t17-,18+/m1/s1
InChIKeyKALJZSZFDJGXBH-MSOLQXFVSA-N
MW306.37 g/mol
LogP3.56
Rot. Bonds3

About benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate

benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate (PubChem CID 66510827) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
PubChem CID66510827
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Namebenzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
SMILESN#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C19H18N2O2/c20-11-17-12-21(13-18(17)16-9-5-2-6-10-16)19(22)23-14-15-7-3-1-4-8-15/h1-10,17-18H,12-14H2/t17-,18+/m1/s1
InChIKeyKALJZSZFDJGXBH-MSOLQXFVSA-N
XLogP3.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3S)-3-cyano-4-oxopyrrolidine-1-carboxylate
CID 95165345
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 102264136
benzyl (3S)-3-cyano-4-oxopiperidine-1-carboxylate
CID 86312007
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate (CID 66510827) is benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate is N#C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is KALJZSZFDJGXBH-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H18N2O2/c20-11-17-12-21(13-18(17)16-9-5-2-6-10-16)19(22)23-14-15-7-3-1-4-8-15/h1-10,17-18H,12-14H2/t17-,18+/m1/s1.
What are the key properties of benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate?
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 306.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 66510827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).