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

C13H15NO3 — CID 67460134

IUPACmethyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C13H15NO3/c1-17-13(16)11-8-10(12(15)14-11)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,15)/t10?,11-/m0/s1
InChIKeyDRNRCTPNXTYMCI-DTIOYNMSSA-N
MW233.27 g/mol
LogP0.91
Rot. Bonds3

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

methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 67460134) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
PubChem CID67460134
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Cc2ccccc2)C(=O)N1
InChIInChI=1S/C13H15NO3/c1-17-13(16)11-8-10(12(15)14-11)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,15)/t10?,11-/m0/s1
InChIKeyDRNRCTPNXTYMCI-DTIOYNMSSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate (CID 67460134) is methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(Cc2ccccc2)C(=O)N1.
What is the InChIKey of methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is DRNRCTPNXTYMCI-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H15NO3/c1-17-13(16)11-8-10(12(15)14-11)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,14,15)/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-benzyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 67460134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).