[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C20H22N2O4S — CID 7440039

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)NCCc1ccccc1
InChIInChI=1S/C20H22N2O4S/c23-18(21-11-10-15-6-2-1-3-7-15)14-26-20(25)16-8-4-12-22(16)19(24)17-9-5-13-27-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,21,23)/t16-/m0/s1
InChIKeyXMJRGVHBPVBNOE-INIZCTEOSA-N
MW386.47 g/mol
LogP2.25
Rot. Bonds7

About [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 7440039) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID7440039
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)NCCc1ccccc1
InChIInChI=1S/C20H22N2O4S/c23-18(21-11-10-15-6-2-1-3-7-15)14-26-20(25)16-8-4-12-22(16)19(24)17-9-5-13-27-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,21,23)/t16-/m0/s1
InChIKeyXMJRGVHBPVBNOE-INIZCTEOSA-N
XLogP2.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 7440039) is [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is XMJRGVHBPVBNOE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O4S/c23-18(21-11-10-15-6-2-1-3-7-15)14-26-20(25)16-8-4-12-22(16)19(24)17-9-5-13-27-17/h1-3,5-7,9,13,16H,4,8,10-12,14H2,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylethylamino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 7440039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).