benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate

C13H15NO3 — CID 176974186

IUPACbenzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCC1C[C@@H](C(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C13H15NO3/c1-9-7-11(14-12(9)15)13(16)17-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15)/t9?,11-/m0/s1
InChIKeyJIZULRLPKRNMPM-UMJHXOGRSA-N
MW233.27 g/mol
LogP1.25
Rot. Bonds3

About benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate

benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 176974186) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID176974186
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namebenzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCC1C[C@@H](C(=O)OCc2ccccc2)NC1=O
InChIInChI=1S/C13H15NO3/c1-9-7-11(14-12(9)15)13(16)17-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15)/t9?,11-/m0/s1
InChIKeyJIZULRLPKRNMPM-UMJHXOGRSA-N
XLogP1.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 90178451
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CID 50999035
benzyl (4S)-2-oxo-1,3-oxazinane-4-carboxylate
CID 59668959
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl (2S)-2-methylpiperidine-4-carboxylate
CID 58583746
(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate (CID 176974186) is benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate is CC1C[C@@H](C(=O)OCc2ccccc2)NC1=O.
What is the InChIKey of benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JIZULRLPKRNMPM-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-7-11(14-12(9)15)13(16)17-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,14,15)/t9?,11-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 176974186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).