(3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid

C17H15ClFNO2 — CID 118058318

IUPAC(3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(c2ccc(Cl)c(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C17H15ClFNO2/c18-16-6-5-14(20-8-7-12(10-20)17(21)22)9-15(16)11-1-3-13(19)4-2-11/h1-6,9,12H,7-8,10H2,(H,21,22)/t12-/m1/s1
InChIKeyMJTDALFNPGFLSU-GFCCVEGCSA-N
MW319.76 g/mol
LogP4.06
Rot. Bonds3

About (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 118058318) has the molecular formula C17H15ClFNO2 and a molecular weight of 319.76 g/mol. Its IUPAC name is (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID118058318
Molecular FormulaC17H15ClFNO2
Molecular Weight319.76 g/mol
Exact Mass319.08
IUPAC Name(3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(c2ccc(Cl)c(-c3ccc(F)cc3)c2)C1
InChIInChI=1S/C17H15ClFNO2/c18-16-6-5-14(20-8-7-12(10-20)17(21)22)9-15(16)11-1-3-13(19)4-2-11/h1-6,9,12H,7-8,10H2,(H,21,22)/t12-/m1/s1
InChIKeyMJTDALFNPGFLSU-GFCCVEGCSA-N
XLogP4.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[4-chloro-3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]piperidine-3-carboxylic acid;hydrochloride
CID 66977468
(3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxamide;sulfane
CID 161148090
(3R)-1-(2-chloro-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 129353758
(3S)-1-(2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 155285048
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
4-(2-chloro-5-fluorophenyl)benzoic acid
CID 53426192
1-[4-(2,5-dichlorophenyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 166398697
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856
1-(3-chloro-4-methylphenyl)pyrrolidine-3-carboxamide
CID 117008174
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
1-[3-chloro-5-(4-fluorophenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 45275571
1-(3-chloro-4-cyanophenyl)piperidine-3-carboxylic acid
CID 62944659

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid (CID 118058318) is (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(c2ccc(Cl)c(-c3ccc(F)cc3)c2)C1.
What is the InChIKey of (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MJTDALFNPGFLSU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15ClFNO2/c18-16-6-5-14(20-8-7-12(10-20)17(21)22)9-15(16)11-1-3-13(19)4-2-11/h1-6,9,12H,7-8,10H2,(H,21,22)/t12-/m1/s1.
What are the key properties of (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 319.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-chloro-3-(4-fluorophenyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118058318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).