tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate

C16H27NO3 — CID 171975369

IUPACtert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate
SMILESC=C(C)[C@@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C16H27NO3/c1-10(2)8-13-12(11(3)4)9-14(18)17(13)15(19)20-16(5,6)7/h10,12-13H,3,8-9H2,1-2,4-7H3/t12-,13-/m0/s1
InChIKeyJHZMLDDOCYYFHH-STQMWFEESA-N
MW281.40 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate (PubChem CID 171975369) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate
PubChem CID171975369
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate
SMILESC=C(C)[C@@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C16H27NO3/c1-10(2)8-13-12(11(3)4)9-14(18)17(13)15(19)20-16(5,6)7/h10,12-13H,3,8-9H2,1-2,4-7H3/t12-,13-/m0/s1
InChIKeyJHZMLDDOCYYFHH-STQMWFEESA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate (CID 171975369) is tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate is C=C(C)[C@@H]1CC(=O)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate?
The InChIKey is JHZMLDDOCYYFHH-STQMWFEESA-N. The full InChI is InChI=1S/C16H27NO3/c1-10(2)8-13-12(11(3)4)9-14(18)17(13)15(19)20-16(5,6)7/h10,12-13H,3,8-9H2,1-2,4-7H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(2-methylpropyl)-5-oxo-3-prop-1-en-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171975369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).