[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate

C25H30N2O4 — CID 8545000

IUPAC[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H30N2O4/c1-18(23(29)27(25(2,3)4)17-19-9-6-5-7-10-19)31-24(30)20-12-14-21(15-13-20)26-16-8-11-22(26)28/h5-7,9-10,12-15,18H,8,11,16-17H2,1-4H3/t18-/m0/s1
InChIKeyLFMQYSFZXLPRAR-SFHVURJKSA-N
MW422.53 g/mol
LogP4.19
Rot. Bonds6

About [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate

[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8545000) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8545000
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C25H30N2O4/c1-18(23(29)27(25(2,3)4)17-19-9-6-5-7-10-19)31-24(30)20-12-14-21(15-13-20)26-16-8-11-22(26)28/h5-7,9-10,12-15,18H,8,11,16-17H2,1-4H3/t18-/m0/s1
InChIKeyLFMQYSFZXLPRAR-SFHVURJKSA-N
XLogP4.19
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952821
N-benzyl-N-ethyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 110295271
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8543950
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132504
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55468481
(2S)-N-benzyl-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)anilino]propanamide
CID 8967422
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8544713
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 9385030
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8545315
1-cyanoethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 4030036
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55379698
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 55421009

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 8545000) is [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate is C[C@H](OC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is LFMQYSFZXLPRAR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-18(23(29)27(25(2,3)4)17-19-9-6-5-7-10-19)31-24(30)20-12-14-21(15-13-20)26-16-8-11-22(26)28/h5-7,9-10,12-15,18H,8,11,16-17H2,1-4H3/t18-/m0/s1.
What are the key properties of [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 422.53 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8545000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).