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

C12H13NO3 — CID 2381219

IUPACbenzyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)OCc2ccccc2)N1
InChIInChI=1S/C12H13NO3/c14-11-7-6-10(13-11)12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)/t10-/m0/s1
InChIKeyNVKOCDGGRHAHOJ-JTQLQIEISA-N
MW219.24 g/mol
LogP1.01
Rot. Bonds3

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

benzyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 2381219) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is benzyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID2381219
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namebenzyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)OCc2ccccc2)N1
InChIInChI=1S/C12H13NO3/c14-11-7-6-10(13-11)12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)/t10-/m0/s1
InChIKeyNVKOCDGGRHAHOJ-JTQLQIEISA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 2381219) is benzyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-5-oxopyrrolidine-2-carboxylate is O=C1CC[C@@H](C(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is NVKOCDGGRHAHOJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-7-6-10(13-11)12(15)16-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)/t10-/m0/s1.
What are the key properties of benzyl (2S)-5-oxopyrrolidine-2-carboxylate?
benzyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 2381219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).