[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C21H24N2O4S — CID 2347234

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C21H24N2O4S/c1-14(2)15-7-9-16(10-8-15)22-19(24)13-27-21(26)17-5-3-11-23(17)20(25)18-6-4-12-28-18/h4,6-10,12,14,17H,3,5,11,13H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyGNGXHIBLJWFUCP-KRWDZBQOSA-N
MW400.50 g/mol
LogP3.66
Rot. Bonds6

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 2347234) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID2347234
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)c1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C21H24N2O4S/c1-14(2)15-7-9-16(10-8-15)22-19(24)13-27-21(26)17-5-3-11-23(17)20(25)18-6-4-12-28-18/h4,6-10,12,14,17H,3,5,11,13H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyGNGXHIBLJWFUCP-KRWDZBQOSA-N
XLogP3.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 2347234) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CC(C)c1ccc(NC(=O)COC(=O)[C@@H]2CCCN2C(=O)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is GNGXHIBLJWFUCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-14(2)15-7-9-16(10-8-15)22-19(24)13-27-21(26)17-5-3-11-23(17)20(25)18-6-4-12-28-18/h4,6-10,12,14,17H,3,5,11,13H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 2347234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).