(3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid

C18H19FN2O3S — CID 164632237

IUPAC(3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1)NCc1cccs1
InChIInChI=1S/C18H19FN2O3S/c19-13-5-3-12(4-6-13)15-9-21(10-16(15)18(23)24)11-17(22)20-8-14-2-1-7-25-14/h1-7,15-16H,8-11H2,(H,20,22)(H,23,24)/t15-,16+/m1/s1
InChIKeyLLTSCPPRIHUZAL-CVEARBPZSA-N
MW362.43 g/mol
LogP2.30
Rot. Bonds6

About (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 164632237) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID164632237
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1)NCc1cccs1
InChIInChI=1S/C18H19FN2O3S/c19-13-5-3-12(4-6-13)15-9-21(10-16(15)18(23)24)11-17(22)20-8-14-2-1-7-25-14/h1-7,15-16H,8-11H2,(H,20,22)(H,23,24)/t15-,16+/m1/s1
InChIKeyLLTSCPPRIHUZAL-CVEARBPZSA-N
XLogP2.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Methylphenyl)-3-(3-thiophen-2-ylpropanoylamino)propanoic acid
CID 16327463
N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-phenylbutanamide
CID 42892847
(2R,3S,5S)-5-(methylcarbamoyl)-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432017
(2R,3S,5S)-5-(ethylcarbamoyl)-5-(2-methylpropyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432018
(2R,3S,5S)-5-(2-methylpropyl)-5-(propan-2-ylcarbamoyl)-2-thiophen-2-yl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 44432020
(2S)-1-[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 75384701
3-(4-Fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 75413191
methyl (3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 16668525
(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668527
methyl (3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylate
CID 16668684
(3R,4S)-4-(2-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 95807308
(2S)-2-benzyl-3-[(3-methylthiophene-2-carbonyl)amino]propanoic acid
CID 97789568

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 164632237) is (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid is O=C(CN1C[C@H](C(=O)O)[C@@H](c2ccc(F)cc2)C1)NCc1cccs1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LLTSCPPRIHUZAL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H19FN2O3S/c19-13-5-3-12(4-6-13)15-9-21(10-16(15)18(23)24)11-17(22)20-8-14-2-1-7-25-14/h1-7,15-16H,8-11H2,(H,20,22)(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164632237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).