1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid

C15H20ClNO2 — CID 55166742

IUPAC1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO2/c1-2-7-15(14(18)19)8-9-17(11-15)10-12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,19)
InChIKeyYPSHBVJYDRTTKZ-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.42
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid

1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 55166742) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID55166742
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO2/c1-2-7-15(14(18)19)8-9-17(11-15)10-12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,19)
InChIKeyYPSHBVJYDRTTKZ-UHFFFAOYSA-N
XLogP3.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-Benzylpyrrolidine-3-carboxylic acid hydrochloride
CID 45075101
1-(4-Chlorobenzyl)piperidine-4-carboxylic acid
CID 3159620
1-[2-Amino-1-(4-chlorophenyl)ethyl]-3-pyrrolidinecarboxylic acid
CID 44890922
1-[(1S)-1-(4-Chlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 137944269
(s)-1-(4-Chlorobenzyl)pyrrolidine-2-carboxylic acid
CID 7219786
1-(4-Chloro-benzyl)-pyrrolidine-2-carboxylic acid
CID 3159621
1-Benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 19691457
(3S,4S)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 46832839
(3R,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 46833134
(3S,4R)-1-Benzyl-4-(4-chloro-3-fluoro-phenyl)-pyrrolidine-3-carboxylic acid
CID 58303139
1-Benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 67202827

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid (CID 55166742) is 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is YPSHBVJYDRTTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-2-7-15(14(18)19)8-9-17(11-15)10-12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55166742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).