tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate

C22H31NO4 — CID 10809371

IUPACtert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate
SMILESC[C@@H]1CC(C)(C)C(=O)N1C(=O)[C@H](CC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C22H31NO4/c1-15-14-22(5,6)20(26)23(15)19(25)17(12-16-10-8-7-9-11-16)13-18(24)27-21(2,3)4/h7-11,15,17H,12-14H2,1-6H3/t15-,17+/m1/s1
InChIKeyLBKDSXWXEPEYIJ-WBVHZDCISA-N
MW373.49 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate

tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 10809371) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate
PubChem CID10809371
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nametert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate
SMILESC[C@@H]1CC(C)(C)C(=O)N1C(=O)[C@H](CC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C22H31NO4/c1-15-14-22(5,6)20(26)23(15)19(25)17(12-16-10-8-7-9-11-16)13-18(24)27-21(2,3)4/h7-11,15,17H,12-14H2,1-6H3/t15-,17+/m1/s1
InChIKeyLBKDSXWXEPEYIJ-WBVHZDCISA-N
XLogP3.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate (CID 10809371) is tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate is C[C@@H]1CC(C)(C)C(=O)N1C(=O)[C@H](CC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is LBKDSXWXEPEYIJ-WBVHZDCISA-N. The full InChI is InChI=1S/C22H31NO4/c1-15-14-22(5,6)20(26)23(15)19(25)17(12-16-10-8-7-9-11-16)13-18(24)27-21(2,3)4/h7-11,15,17H,12-14H2,1-6H3/t15-,17+/m1/s1.
What are the key properties of tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate?
tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 373.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzyl-4-oxo-4-[(5R)-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 10809371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).