tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate

C16H25NO3 — CID 146168140

IUPACtert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)/C=C/[C@H]1CC=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-15(2,3)11-10-12-8-7-9-13(18)17(12)14(19)20-16(4,5)6/h7,9-12H,8H2,1-6H3/b11-10+/t12-/m1/s1
InChIKeySBPUSWIPGVEVST-HCRIHEDKSA-N
MW279.38 g/mol
LogP3.68
Rot. Bonds1

About tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate

tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate (PubChem CID 146168140) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
PubChem CID146168140
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate
SMILESCC(C)(C)/C=C/[C@H]1CC=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO3/c1-15(2,3)11-10-12-8-7-9-13(18)17(12)14(19)20-16(4,5)6/h7,9-12H,8H2,1-6H3/b11-10+/t12-/m1/s1
InChIKeySBPUSWIPGVEVST-HCRIHEDKSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.68
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

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tert-butyl N-butyl-N-[(E)-6,6-dimethylhept-2-enoyl]carbamate
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tert-butyl (2R)-6-oxo-2-[(E)-pent-1-enyl]-2,3-dihydropyridine-1-carboxylate
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tert-butyl (2S)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate (CID 146168140) is tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate is CC(C)(C)/C=C/[C@H]1CC=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?
The InChIKey is SBPUSWIPGVEVST-HCRIHEDKSA-N. The full InChI is InChI=1S/C16H25NO3/c1-15(2,3)11-10-12-8-7-9-13(18)17(12)14(19)20-16(4,5)6/h7,9-12H,8H2,1-6H3/b11-10+/t12-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate?
tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(E)-3,3-dimethylbut-1-enyl]-6-oxo-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 146168140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).