methyl 3-(2-oxopyrrolidin-1-yl)benzoate

C12H13NO3 — CID 667806

IUPACmethyl 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C12H13NO3/c1-16-12(15)9-4-2-5-10(8-9)13-7-3-6-11(13)14/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJTVFAEPZESYNNJ-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.60
Rot. Bonds2

About methyl 3-(2-oxopyrrolidin-1-yl)benzoate

methyl 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 667806) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID667806
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C12H13NO3/c1-16-12(15)9-4-2-5-10(8-9)13-7-3-6-11(13)14/h2,4-5,8H,3,6-7H2,1H3
InChIKeyJTVFAEPZESYNNJ-UHFFFAOYSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-(2-oxopyrrolidin-1-yl)benzoate (CID 667806) is methyl 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-(2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is JTVFAEPZESYNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-12(15)9-4-2-5-10(8-9)13-7-3-6-11(13)14/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
methyl 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 667806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).