1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C18H17ClFNO2 — CID 4648765

IUPAC1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFNO2/c19-14-7-3-12(4-8-14)17(13-5-9-15(20)10-6-13)21-11-1-2-16(21)18(22)23/h3-10,16-17H,1-2,11H2,(H,22,23)
InChIKeyXZVNJHLADBBOEB-UHFFFAOYSA-N
MW333.79 g/mol
LogP4.12
Rot. Bonds4

About 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4648765) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4648765
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFNO2/c19-14-7-3-12(4-8-14)17(13-5-9-15(20)10-6-13)21-11-1-2-16(21)18(22)23/h3-10,16-17H,1-2,11H2,(H,22,23)
InChIKeyXZVNJHLADBBOEB-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-
CID 3042462
(R)-1-(4-Chlorobenzyl)-5-oxopyrrolidine-2-carboxylic acid
CID 40582645
L-Proline, 1-((4-chlorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)benzenemethanamine (1:1)
CID 3042472
methyl (2S)-1-[bis(4-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10833482
(2S,4R)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride
CID 46225727
(2S,4S)-1-(4,4-diphenylbut-3-enyl)-4-fluoropyrrolidine-2-carboxylic acid;hydrochloride
CID 46225730
(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 67257378
(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 67261304
1-((4-Chlorophenyl)methyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 50851050
Methyl (s)-1-(2-chloro-6-fluorobenzyl)pyrrolidine-2-carboxylate
CID 30980101
(s)-1-(2-Chloro-6-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 40466574
tert-butyl (2S)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103040882

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4648765) is 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(c1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XZVNJHLADBBOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c19-14-7-3-12(4-8-14)17(13-5-9-15(20)10-6-13)21-11-1-2-16(21)18(22)23/h3-10,16-17H,1-2,11H2,(H,22,23).
What are the key properties of 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4648765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).