(3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

C16H14FNO3S — CID 95807308

IUPAC(3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccccc1F
InChIInChI=1S/C16H14FNO3S/c17-13-5-2-1-4-10(13)11-8-18(9-12(11)16(20)21)15(19)14-6-3-7-22-14/h1-7,11-12H,8-9H2,(H,20,21)/t11-,12+/m1/s1
InChIKeyFQOGFUMVIKXPEA-NEPJUHHUSA-N
MW319.36 g/mol
LogP2.83
Rot. Bonds3

About (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 95807308) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID95807308
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name(3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccccc1F
InChIInChI=1S/C16H14FNO3S/c17-13-5-2-1-4-10(13)11-8-18(9-12(11)16(20)21)15(19)14-6-3-7-22-14/h1-7,11-12H,8-9H2,(H,20,21)/t11-,12+/m1/s1
InChIKeyFQOGFUMVIKXPEA-NEPJUHHUSA-N
XLogP2.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 3565268
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CID 5275430
(2S,4S,5R)-2-Isobutyl-5-thiophen-2-yl-1-(2-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
CID 5275434
N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 42680415
(2R,3S,5S)-5-(hydroxymethyl)-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432273
(3S*,4S*)-4-isopropyl-1-[(3-methyl-2-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72856093
(3S*,4S*)-4-isopropyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
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3-(1,3-Dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
CID 102533875
3-(5-Methyl-1,3-dioxoisoindol-2-yl)-3-thiophen-2-ylpropanoic acid
CID 145950931
6-[2-(2-fluorophenyl)-4-hydroxy-5-oxo-3-(thiophen-2-ylcarbonyl)-2,5-dihydro-1H-pyrrol-1-yl]hexanoic acid
CID 4303595
4-Phenyl-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 9535495
[4-Phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 95807308) is (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)c2cccs2)C[C@@H]1c1ccccc1F.
What is the InChIKey of (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FQOGFUMVIKXPEA-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-13-5-2-1-4-10(13)11-8-18(9-12(11)16(20)21)15(19)14-6-3-7-22-14/h1-7,11-12H,8-9H2,(H,20,21)/t11-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95807308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).