3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid

C13H16ClNO2 — CID 19847329

IUPAC3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClNO2/c14-12-3-1-10(2-4-12)11-5-7-15(9-11)8-6-13(16)17/h1-4,11H,5-9H2,(H,16,17)
InChIKeyMZXDJIXJZBJPMX-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.60
Rot. Bonds4

About 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid

3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 19847329) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid
PubChem CID19847329
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H16ClNO2/c14-12-3-1-10(2-4-12)11-5-7-15(9-11)8-6-13(16)17/h1-4,11H,5-9H2,(H,16,17)
InChIKeyMZXDJIXJZBJPMX-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[3-(4-Chlorophenyl)pyrrolidin-1-yl]-1-hydroxy-1-phosphonopropyl]phosphonic acid
CID 11014854
2-[2-[(2-Chlorophenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 75371969
1-(4-Chlorophenethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2779686
3-[3-(4-Chlorophenyl)propanoyl-ethylamino]propanoic acid
CID 75428906
2-[2-(4-Chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 100637475
3-[(3R)-3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propanoic acid
CID 171359057
3-{2-[(2-Chloro-6-fluorophenyl)methyl]pyrrolidin-1-yl}propanoic acid hydrochloride
CID 75371966
1-Tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 21072889
(3S,4R)-1-(tert-Butyl)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 57938992
(4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 58780626
Methyl 3-[4-(4-Chlorophenyl)-4-fluoropiperidin-1-yl]propionate
CID 67462732
rac-(3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 91221750

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid (CID 19847329) is 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid is O=C(O)CCN1CCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid?
The InChIKey is MZXDJIXJZBJPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-12-3-1-10(2-4-12)11-5-7-15(9-11)8-6-13(16)17/h1-4,11H,5-9H2,(H,16,17).
What are the key properties of 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid?
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 253.73 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 19847329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).