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

C23H28N2O4S — CID 24981822

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C23H28N2O4S/c1-23(2,3)25(15-17-9-5-4-6-10-17)20(26)16-29-22(28)18-11-7-13-24(18)21(27)19-12-8-14-30-19/h4-6,8-10,12,14,18H,7,11,13,15-16H2,1-3H3/t18-/m0/s1
InChIKeyGLFSZXHAPCCXQW-SFHVURJKSA-N
MW428.55 g/mol
LogP3.72
Rot. Bonds6

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

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 24981822) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID24981822
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C23H28N2O4S/c1-23(2,3)25(15-17-9-5-4-6-10-17)20(26)16-29-22(28)18-11-7-13-24(18)21(27)19-12-8-14-30-19/h4-6,8-10,12,14,18H,7,11,13,15-16H2,1-3H3/t18-/m0/s1
InChIKeyGLFSZXHAPCCXQW-SFHVURJKSA-N
XLogP3.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate (CID 24981822) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is GLFSZXHAPCCXQW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-23(2,3)25(15-17-9-5-4-6-10-17)20(26)16-29-22(28)18-11-7-13-24(18)21(27)19-12-8-14-30-19/h4-6,8-10,12,14,18H,7,11,13,15-16H2,1-3H3/t18-/m0/s1.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 428.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 24981822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).