3-chloro-4-pyrrolidin-3-ylbenzoic acid

C11H12ClNO2 — CID 84790540

IUPAC3-chloro-4-pyrrolidin-3-ylbenzoic acid
SMILESO=C(O)c1ccc(C2CCNC2)c(Cl)c1
InChIInChI=1S/C11H12ClNO2/c12-10-5-7(11(14)15)1-2-9(10)8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeyUEHPVJHQCSZWIQ-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.12
Rot. Bonds2

About 3-chloro-4-pyrrolidin-3-ylbenzoic acid

3-chloro-4-pyrrolidin-3-ylbenzoic acid (PubChem CID 84790540) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 3-chloro-4-pyrrolidin-3-ylbenzoic acid.

Molecular Properties

Compound Name3-chloro-4-pyrrolidin-3-ylbenzoic acid
PubChem CID84790540
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name3-chloro-4-pyrrolidin-3-ylbenzoic acid
SMILESO=C(O)c1ccc(C2CCNC2)c(Cl)c1
InChIInChI=1S/C11H12ClNO2/c12-10-5-7(11(14)15)1-2-9(10)8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15)
InChIKeyUEHPVJHQCSZWIQ-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-pyrrolidin-3-ylbenzoic acid
CID 170156424
N,N'-diamino-2-(3-chloro-4-pyrrolidin-3-ylbenzoyl)cyclopropene-1-carboximidamide
CID 137119309
3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid
CID 66519198
3-chloro-4-(4,4-difluorocyclohexyl)benzoic acid
CID 162444943
3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid
CID 84800004
3-chloro-4-pyrrolidin-3-ylbenzonitrile
CID 84779303
2-pyrrolidin-3-ylpyridine-4-carboxylic acid
CID 115018963
2-(3-chloro-4-cyclopropylphenyl)-2-oxoacetic acid
CID 117322520
3-chloro-4-piperidin-3-ylphenol
CID 82612870
3-(pyrrolidine-3-carbonyl)benzoic acid
CID 105473765
3-[(3R,4S)-3-(trifluoromethyl)piperidin-4-yl]benzoic acid
CID 58617146
(3R)-3-(4-bromo-2-chlorophenyl)piperidine
CID 130852856

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pyrrolidin-3-ylbenzoic acid?
The IUPAC name of 3-chloro-4-pyrrolidin-3-ylbenzoic acid (CID 84790540) is 3-chloro-4-pyrrolidin-3-ylbenzoic acid.
What is the SMILES notation for 3-chloro-4-pyrrolidin-3-ylbenzoic acid?
The canonical SMILES for 3-chloro-4-pyrrolidin-3-ylbenzoic acid is O=C(O)c1ccc(C2CCNC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-pyrrolidin-3-ylbenzoic acid?
The InChIKey is UEHPVJHQCSZWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-10-5-7(11(14)15)1-2-9(10)8-3-4-13-6-8/h1-2,5,8,13H,3-4,6H2,(H,14,15).
What are the key properties of 3-chloro-4-pyrrolidin-3-ylbenzoic acid?
3-chloro-4-pyrrolidin-3-ylbenzoic acid has a molecular weight of 225.67 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pyrrolidin-3-ylbenzoic acid is sourced from PubChem (CID 84790540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).