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

C18H19FN2O3S — CID 70711324

IUPAC(3S,4R)-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+/m0/s1
InChIKeyLLTSCPPRIHUZAL-JKSUJKDBSA-N
MW362.43 g/mol
LogP2.30
Rot. Bonds6

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

(3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 70711324) has the molecular formula C18H19FN2O3S and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID70711324
Molecular FormulaC18H19FN2O3S
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name(3S,4R)-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+/m0/s1
InChIKeyLLTSCPPRIHUZAL-JKSUJKDBSA-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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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid (CID 70711324) is (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-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 (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LLTSCPPRIHUZAL-JKSUJKDBSA-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+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-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 (3S,4R)-4-(4-fluorophenyl)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70711324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).