3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid

C12H13NO3 — CID 166172443

IUPAC3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)CCNC1=O
InChIInChI=1S/C12H13NO3/c1-12(5-6-13-11(12)16)9-4-2-3-8(7-9)10(14)15/h2-4,7H,5-6H2,1H3,(H,13,16)(H,14,15)
InChIKeyCMFODEYOORDCKO-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.16
Rot. Bonds2

About 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid

3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid (PubChem CID 166172443) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid
PubChem CID166172443
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid
SMILESCC1(c2cccc(C(=O)O)c2)CCNC1=O
InChIInChI=1S/C12H13NO3/c1-12(5-6-13-11(12)16)9-4-2-3-8(7-9)10(14)15/h2-4,7H,5-6H2,1H3,(H,13,16)(H,14,15)
InChIKeyCMFODEYOORDCKO-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid?
The IUPAC name of 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid (CID 166172443) is 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid.
What is the SMILES notation for 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid?
The canonical SMILES for 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid is CC1(c2cccc(C(=O)O)c2)CCNC1=O.
What is the InChIKey of 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid?
The InChIKey is CMFODEYOORDCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(5-6-13-11(12)16)9-4-2-3-8(7-9)10(14)15/h2-4,7H,5-6H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid?
3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxopyrrolidin-3-yl)benzoic acid is sourced from PubChem (CID 166172443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).