(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C20H20FNO4 — CID 16668462

IUPAC(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H20FNO4/c1-26-16-8-4-14(5-9-16)17-11-22(12-18(17)20(24)25)19(23)10-13-2-6-15(21)7-3-13/h2-9,17-18H,10-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyVDBKJLRQIZJALT-ZWKOTPCHSA-N
MW357.38 g/mol
LogP2.70
Rot. Bonds5

About (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 16668462) has the molecular formula C20H20FNO4 and a molecular weight of 357.38 g/mol. Its IUPAC name is (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID16668462
Molecular FormulaC20H20FNO4
Molecular Weight357.38 g/mol
Exact Mass357.14
IUPAC Name(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H20FNO4/c1-26-16-8-4-14(5-9-16)17-11-22(12-18(17)20(24)25)19(23)10-13-2-6-15(21)7-3-13/h2-9,17-18H,10-12H2,1H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyVDBKJLRQIZJALT-ZWKOTPCHSA-N
XLogP2.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-1-[2-[4-(hydroxymethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 70706253
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
(3S,4R)-4-(4-fluorophenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 70747428
2-(4-fluorophenyl)-1-[2-(4-methoxyphenyl)morpholin-4-yl]ethanone
CID 110327189
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 42680269
(3S,4S)-1-benzoyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93148791
(3S,4R)-4-(4-methoxyphenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 167958497
1-(3-hydroxyazetidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 63106560
(3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70714395
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 16668462) is (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VDBKJLRQIZJALT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H20FNO4/c1-26-16-8-4-14(5-9-16)17-11-22(12-18(17)20(24)25)19(23)10-13-2-6-15(21)7-3-13/h2-9,17-18H,10-12H2,1H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 16668462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).