(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H16FNO5 — CID 70708741

IUPAC(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c1
InChIInChI=1S/C19H16FNO5/c20-14-6-2-3-11(8-14)15-9-21(10-16(15)19(25)26)17(22)12-4-1-5-13(7-12)18(23)24/h1-8,15-16H,9-10H2,(H,23,24)(H,25,26)/t15-,16+/m0/s1
InChIKeySXRGYQYTHYWHHX-JKSUJKDBSA-N
MW357.34 g/mol
LogP2.46
Rot. Bonds4

About (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70708741) has the molecular formula C19H16FNO5 and a molecular weight of 357.34 g/mol. Its IUPAC name is (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID70708741
Molecular FormulaC19H16FNO5
Molecular Weight357.34 g/mol
Exact Mass357.10
IUPAC Name(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c1
InChIInChI=1S/C19H16FNO5/c20-14-6-2-3-11(8-14)15-9-21(10-16(15)19(25)26)17(22)12-4-1-5-13(7-12)18(23)24/h1-8,15-16H,9-10H2,(H,23,24)(H,25,26)/t15-,16+/m0/s1
InChIKeySXRGYQYTHYWHHX-JKSUJKDBSA-N
XLogP2.46
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(3-carboxybenzoyl)pyrrolidine-3-carboxylic acid
CID 70787723
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3S,4R)-1-benzoyl-4-(3-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 93152505
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
(3S,4R)-4-(3-fluorophenyl)-1-[2-(4-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70714395
(3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70726253
(3S,4R)-1-(2,6-dimethoxypyridine-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70720006
(3S,4S)-N-benzyl-1-(4-fluorobenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxamide
CID 93152479
1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 78086935
(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70715356
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70708741) is (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)c1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3cccc(F)c3)C2)c1.
What is the InChIKey of (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SXRGYQYTHYWHHX-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H16FNO5/c20-14-6-2-3-11(8-14)15-9-21(10-16(15)19(25)26)17(22)12-4-1-5-13(7-12)18(23)24/h1-8,15-16H,9-10H2,(H,23,24)(H,25,26)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 357.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70708741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).