[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

C21H24N2O4S — CID 7986271

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C21H24N2O4S/c1-2-22(14-16-8-4-3-5-9-16)19(24)15-27-21(26)17-10-6-12-23(17)20(25)18-11-7-13-28-18/h3-5,7-9,11,13,17H,2,6,10,12,14-15H2,1H3/t17-/m0/s1
InChIKeyJTLFARHCXPMBJG-KRWDZBQOSA-N
MW400.50 g/mol
LogP2.94
Rot. Bonds7

About [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate

[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 7986271) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID7986271
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C21H24N2O4S/c1-2-22(14-16-8-4-3-5-9-16)19(24)15-27-21(26)17-10-6-12-23(17)20(25)18-11-7-13-28-18/h3-5,7-9,11,13,17H,2,6,10,12,14-15H2,1H3/t17-/m0/s1
InChIKeyJTLFARHCXPMBJG-KRWDZBQOSA-N
XLogP2.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 7986271) is [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is JTLFARHCXPMBJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-2-22(14-16-8-4-3-5-9-16)19(24)15-27-21(26)17-10-6-12-23(17)20(25)18-11-7-13-28-18/h3-5,7-9,11,13,17H,2,6,10,12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 7986271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).