(3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C20H19ClFNO3 — CID 70721119

IUPAC(3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2cccc(Cl)c2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H19ClFNO3/c21-15-5-1-3-13(9-15)7-8-19(24)23-11-17(18(12-23)20(25)26)14-4-2-6-16(22)10-14/h1-6,9-10,17-18H,7-8,11-12H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyAFZNMGLQMOOVTK-ZWKOTPCHSA-N
MW375.83 g/mol
LogP3.74
Rot. Bonds5

About (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70721119) has the molecular formula C20H19ClFNO3 and a molecular weight of 375.83 g/mol. Its IUPAC name is (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70721119
Molecular FormulaC20H19ClFNO3
Molecular Weight375.83 g/mol
Exact Mass375.10
IUPAC Name(3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCc2cccc(Cl)c2)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H19ClFNO3/c21-15-5-1-3-13(9-15)7-8-19(24)23-11-17(18(12-23)20(25)26)14-4-2-6-16(22)10-14/h1-6,9-10,17-18H,7-8,11-12H2,(H,25,26)/t17-,18+/m0/s1
InChIKeyAFZNMGLQMOOVTK-ZWKOTPCHSA-N
XLogP3.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(2R)-1-carboxy-3-[4-(3-chloro-5-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607723
2-({[2-(3-Chlorophenyl)ethyl]amino}carbonyl)cyclohexanecarboxylic acid
CID 2932916
2-(4-Chloro-3-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
CID 64065321
1-(tert-Butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762112
(3S,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 70722479
(3S*,4R*)-1-(cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70768994
(3S*,4S*)-1-[(2-chlorophenyl)acetyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid
CID 72857440
(3S*,4R*)-1-(4-chlorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 72878881
ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135031177
(3S,4S)-1-pent-4-enoyl-4-phenylpyrrolidine-3-carboxylic acid
CID 121976784
(3S,4S)-1-(cyclohex-3-ene-1-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 121976913
(3S*,4R*)-1-{3-[benzyl(methyl)amino]-3-oxopropyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133109468

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70721119) is (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCc2cccc(Cl)c2)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AFZNMGLQMOOVTK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H19ClFNO3/c21-15-5-1-3-13(9-15)7-8-19(24)23-11-17(18(12-23)20(25)26)14-4-2-6-16(22)10-14/h1-6,9-10,17-18H,7-8,11-12H2,(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 375.83 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[3-(3-chlorophenyl)propanoyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70721119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).