3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

C16H21ClN2O2 — CID 102669966

IUPAC3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(N3CCCC3)C2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c17-15-9-12(16(20)21)3-4-13(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11H2,(H,20,21)
InChIKeyGKYYCLBWCYRZKT-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.71
Rot. Bonds4

About 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 102669966) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID102669966
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(N3CCCC3)C2)c(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c17-15-9-12(16(20)21)3-4-13(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11H2,(H,20,21)
InChIKeyGKYYCLBWCYRZKT-UHFFFAOYSA-N
XLogP2.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531304
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667918
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
2,4-dichloro-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 116518981
2,4-dichloro-6-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]phenol
CID 82961970
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028
3-chloro-4-[(3-piperazin-1-ylazetidin-1-yl)methyl]benzamide
CID 102669284
3-fluoro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 63169839

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 102669966) is 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(N3CCCC3)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is GKYYCLBWCYRZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c17-15-9-12(16(20)21)3-4-13(15)10-18-8-5-14(11-18)19-6-1-2-7-19/h3-4,9,14H,1-2,5-8,10-11H2,(H,20,21).
What are the key properties of 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 308.81 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102669966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).