1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid

C11H13ClN2O4 — CID 43208944

IUPAC1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(Cl)c[nH]2)C1
InChIInChI=1S/C11H13ClN2O4/c1-18-7-3-9(11(16)17)14(5-7)10(15)8-2-6(12)4-13-8/h2,4,7,9,13H,3,5H2,1H3,(H,16,17)
InChIKeyOPBNYFZUROCGHS-UHFFFAOYSA-N
MW272.69 g/mol
LogP0.98
Rot. Bonds3

About 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43208944) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43208944
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)c2cc(Cl)c[nH]2)C1
InChIInChI=1S/C11H13ClN2O4/c1-18-7-3-9(11(16)17)14(5-7)10(15)8-2-6(12)4-13-8/h2,4,7,9,13H,3,5H2,1H3,(H,16,17)
InChIKeyOPBNYFZUROCGHS-UHFFFAOYSA-N
XLogP0.98
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 43208944) is 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)c2cc(Cl)c[nH]2)C1.
What is the InChIKey of 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is OPBNYFZUROCGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-18-7-3-9(11(16)17)14(5-7)10(15)8-2-6(12)4-13-8/h2,4,7,9,13H,3,5H2,1H3,(H,16,17).
What are the key properties of 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 272.69 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43208944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).