2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid

C13H13ClN2O4 — CID 83191993

IUPAC2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid
SMILESO=C(O)CN(C(=O)C1CNC(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4/c14-9-1-3-10(4-2-9)16(7-12(18)19)13(20)8-5-11(17)15-6-8/h1-4,8H,5-7H2,(H,15,17)(H,18,19)
InChIKeyYURAEDGWCMPDRW-UHFFFAOYSA-N
MW296.71 g/mol
LogP0.89
Rot. Bonds4

About 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid

2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid (PubChem CID 83191993) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid
PubChem CID83191993
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid
SMILESO=C(O)CN(C(=O)C1CNC(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4/c14-9-1-3-10(4-2-9)16(7-12(18)19)13(20)8-5-11(17)15-6-8/h1-4,8H,5-7H2,(H,15,17)(H,18,19)
InChIKeyYURAEDGWCMPDRW-UHFFFAOYSA-N
XLogP0.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid?
The IUPAC name of 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid (CID 83191993) is 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid.
What is the SMILES notation for 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid?
The canonical SMILES for 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid is O=C(O)CN(C(=O)C1CNC(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid?
The InChIKey is YURAEDGWCMPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c14-9-1-3-10(4-2-9)16(7-12(18)19)13(20)8-5-11(17)15-6-8/h1-4,8H,5-7H2,(H,15,17)(H,18,19).
What are the key properties of 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid?
2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid has a molecular weight of 296.71 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(5-oxopyrrolidine-3-carbonyl)anilino)acetic acid is sourced from PubChem (CID 83191993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).