tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate

C12H21NO3 — CID 96602470

IUPACtert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8(2)10-9(14)6-7-13(10)11(15)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyRJMZLGWLBICATL-JTQLQIEISA-N
MW227.30 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate

tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate (PubChem CID 96602470) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
PubChem CID96602470
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
SMILESCC(C)[C@H]1C(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-8(2)10-9(14)6-7-13(10)11(15)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyRJMZLGWLBICATL-JTQLQIEISA-N
XLogP2.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-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 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxopiperidine-2-carboxylic acid
CID 68510685
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate (CID 96602470) is tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate is CC(C)[C@H]1C(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate?
The InChIKey is RJMZLGWLBICATL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-8(2)10-9(14)6-7-13(10)11(15)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate?
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 96602470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).