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

C15H19ClFNO2 — CID 81156835

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H19ClFNO2/c1-2-5-15(14(19)20)6-7-18(10-15)9-11-3-4-13(17)12(16)8-11/h3-4,8H,2,5-7,9-10H2,1H3,(H,19,20)
InChIKeyDEVNBLPIVBGUSX-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.56
Rot. Bonds5

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

1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 81156835) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
PubChem CID81156835
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(Cc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C15H19ClFNO2/c1-2-5-15(14(19)20)6-7-18(10-15)9-11-3-4-13(17)12(16)8-11/h3-4,8H,2,5-7,9-10H2,1H3,(H,19,20)
InChIKeyDEVNBLPIVBGUSX-UHFFFAOYSA-N
XLogP3.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63148676
1-[(4-chlorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 55166742
1-[(3-fluoro-4-methylphenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 65068611
1-[(4-bromo-3-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid
CID 81440690
1-[(4-chloro-3-fluorophenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064671
(3R,4S)-1-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135108811
1-[(4-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63141029
1-[(3-fluoro-4-methylphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65064522
1-[(2,4-dichlorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140602
1-[(3-fluorophenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140936
1-[(3,4-dihydroxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 65068460
1-[(4-hydroxyphenyl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 65065108

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid (CID 81156835) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(Cc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is DEVNBLPIVBGUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c1-2-5-15(14(19)20)6-7-18(10-15)9-11-3-4-13(17)12(16)8-11/h3-4,8H,2,5-7,9-10H2,1H3,(H,19,20).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid?
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 81156835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).