tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate

C16H27NO4 — CID 14891193

IUPACtert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)[C@@H]1C(=O)N(CC(C)(C)C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-10(18)12-11(14(20)21-16(5,6)7)8-17(13(12)19)9-15(2,3)4/h11-12H,8-9H2,1-7H3/t11-,12+/m1/s1
InChIKeyFNHNLFNDPYVWJD-NEPJUHHUSA-N
MW297.39 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate

tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 14891193) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID14891193
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Nametert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)[C@@H]1C(=O)N(CC(C)(C)C)C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-10(18)12-11(14(20)21-16(5,6)7)8-17(13(12)19)9-15(2,3)4/h11-12H,8-9H2,1-7H3/t11-,12+/m1/s1
InChIKeyFNHNLFNDPYVWJD-NEPJUHHUSA-N
XLogP2.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxylate
CID 20594915
ditert-butyl (1R,3S,4S,6R)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 10924504
tert-butyl 1-methyl-4,5-dioxopyrrolidine-3-carboxylate
CID 178132419
tert-butyl 8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 70276804
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
trans-tert-butyl (1S,2S)-2-(1-benzyl-2-oxopyrrolidin-3-yl)cyclopropane-1-carboxylate
CID 54226907
tert-butyl 3-[(2R)-1-hydroxy-4-oxoazetidin-2-yl]propanoate
CID 10036217
tert-butyl 4-amino-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 19023596
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
CID 46183778
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl 2-ethylcyclopropane-1-carboxylate
CID 58558860
tert-butyl 2-formylcyclobutane-1-carboxylate
CID 165438429

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate (CID 14891193) is tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)[C@@H]1C(=O)N(CC(C)(C)C)C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FNHNLFNDPYVWJD-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H27NO4/c1-10(18)12-11(14(20)21-16(5,6)7)8-17(13(12)19)9-15(2,3)4/h11-12H,8-9H2,1-7H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate?
tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 297.39 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 14891193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).