3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid

C12H14ClNO2 — CID 84800004

IUPAC3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO2/c13-11-6-10(12(15)16)2-1-9(11)5-8-3-4-14-7-8/h1-2,6,8,14H,3-5,7H2,(H,15,16)
InChIKeyGGIOUYKAQIICNL-UHFFFAOYSA-N
MW239.70 g/mol
LogP2.19
Rot. Bonds3

About 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid

3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid (PubChem CID 84800004) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid
PubChem CID84800004
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CC2CCNC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO2/c13-11-6-10(12(15)16)2-1-9(11)5-8-3-4-14-7-8/h1-2,6,8,14H,3-5,7H2,(H,15,16)
InChIKeyGGIOUYKAQIICNL-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 84807242
3-chloro-4-pyrrolidin-3-ylbenzoic acid
CID 84790540
3-chloro-4-(2-pyrrolidin-3-ylethoxymethyl)benzamide
CID 102668901
3-[(4-chloro-2-methylphenyl)methyl]pyrrolidine
CID 83688595
1-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 84637794
2-[4-(pyrrolidin-3-ylmethyl)phenyl]acetic acid
CID 115031443
4-chloro-3-[(2-piperidin-3-ylacetyl)amino]benzoic acid
CID 62675976
4-(2-pyrrolidin-3-ylethyl)benzoic acid;hydrochloride
CID 126844922
2,5-bis(pyrrolidin-3-ylmethyl)benzamide
CID 152557233
2-(pyrrolidin-3-ylmethyl)imidazo[1,2-a]pyridine-7-carboxylic acid
CID 117133831
4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid
CID 62210412
3-chloro-4-(cyclopentylsulfanylmethyl)benzoic acid
CID 102670326

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid?
The IUPAC name of 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid (CID 84800004) is 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid is O=C(O)c1ccc(CC2CCNC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid?
The InChIKey is GGIOUYKAQIICNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-11-6-10(12(15)16)2-1-9(11)5-8-3-4-14-7-8/h1-2,6,8,14H,3-5,7H2,(H,15,16).
What are the key properties of 3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid?
3-chloro-4-(pyrrolidin-3-ylmethyl)benzoic acid has a molecular weight of 239.70 g/mol, XLogP of 2.19, 3 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-ylmethyl)benzoic acid is sourced from PubChem (CID 84800004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).