3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid

C11H12ClNO2 — CID 66519198

IUPAC3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2CCCN2)c(Cl)c1
InChIInChI=1S/C11H12ClNO2/c12-9-6-7(11(14)15)3-4-8(9)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2,(H,14,15)/t10-/m1/s1
InChIKeySHSSGMULWPKKIT-SNVBAGLBSA-N
MW225.67 g/mol
LogP2.46
Rot. Bonds2

About 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid

3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid (PubChem CID 66519198) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid
PubChem CID66519198
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@H]2CCCN2)c(Cl)c1
InChIInChI=1S/C11H12ClNO2/c12-9-6-7(11(14)15)3-4-8(9)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2,(H,14,15)/t10-/m1/s1
InChIKeySHSSGMULWPKKIT-SNVBAGLBSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid?
The IUPAC name of 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid (CID 66519198) is 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid is O=C(O)c1ccc([C@H]2CCCN2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid?
The InChIKey is SHSSGMULWPKKIT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-9-6-7(11(14)15)3-4-8(9)10-2-1-5-13-10/h3-4,6,10,13H,1-2,5H2,(H,14,15)/t10-/m1/s1.
What are the key properties of 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid?
3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid has a molecular weight of 225.67 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid is sourced from PubChem (CID 66519198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).