tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate

C13H21NO3 — CID 158301107

IUPACtert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
SMILESCC=C1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-6-10-7-11(9(2)15)14(8-10)12(16)17-13(3,4)5/h6,11H,7-8H2,1-5H3/t11-/m0/s1
InChIKeyDTVYLSFHGAWSLN-NSHDSACASA-N
MW239.31 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate

tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate (PubChem CID 158301107) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
PubChem CID158301107
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
SMILESCC=C1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO3/c1-6-10-7-11(9(2)15)14(8-10)12(16)17-13(3,4)5/h6,11H,7-8H2,1-5H3/t11-/m0/s1
InChIKeyDTVYLSFHGAWSLN-NSHDSACASA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 131416610
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
CID 77452835
(2S)-4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166139554
4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171617348
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699
tert-butyl (2S)-4-(2-methoxy-2-oxoethylidene)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 59681849
ethane;1-[(2R,4Z)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone;1-[(2R,4E)-4-ethylidene-2-methylpyrrolidin-1-yl]ethanone
CID 159519921
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
(2R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazine-2-carboxylic acid
CID 131229386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate (CID 158301107) is tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate is CC=C1C[C@@H](C(C)=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate?
The InChIKey is DTVYLSFHGAWSLN-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-10-7-11(9(2)15)14(8-10)12(16)17-13(3,4)5/h6,11H,7-8H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate?
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 158301107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).