tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate

C12H19NO4 — CID 58451499

IUPACtert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-7-6-9(8(2)14)13(10(7)15)11(16)17-12(3,4)5/h7,9H,6H2,1-5H3/t7-,9+/m1/s1
InChIKeyKADMCZGPIPZQAS-APPZFPTMSA-N
MW241.29 g/mol
LogP1.75
Rot. Bonds1

About tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate

tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate (PubChem CID 58451499) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
PubChem CID58451499
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
SMILESCC(=O)[C@@H]1C[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-7-6-9(8(2)14)13(10(7)15)11(16)17-12(3,4)5/h7,9H,6H2,1-5H3/t7-,9+/m1/s1
InChIKeyKADMCZGPIPZQAS-APPZFPTMSA-N
XLogP1.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate 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

tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 130003338
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
CID 10976837
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
ditert-butyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516009
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
ditert-butyl (2S,5R)-5-formyl-6-oxopiperidine-1,2-dicarboxylate
CID 101213409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate (CID 58451499) is tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate is CC(=O)[C@@H]1C[C@@H](C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate?
The InChIKey is KADMCZGPIPZQAS-APPZFPTMSA-N. The full InChI is InChI=1S/C12H19NO4/c1-7-6-9(8(2)14)13(10(7)15)11(16)17-12(3,4)5/h7,9H,6H2,1-5H3/t7-,9+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 58451499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).