tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate

C15H25NO3 — CID 11140102

IUPACtert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate
SMILESCCCCCC1CC(=O)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-6-7-8-12-11-13(17)9-10-16(12)14(18)19-15(2,3)4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyPGTHOAPROXNXTF-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate

tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 11140102) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate
PubChem CID11140102
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate
SMILESCCCCCC1CC(=O)C=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-5-6-7-8-12-11-13(17)9-10-16(12)14(18)19-15(2,3)4/h9-10,12H,5-8,11H2,1-4H3
InChIKeyPGTHOAPROXNXTF-UHFFFAOYSA-N
XLogP3.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-ethyl-4-oxo-2,3-dihydropyridine-1-carboxylate
CID 166446133
tert-butyl (2R,5R)-2-ethyl-5-heptylpyrrolidine-1-carboxylate
CID 10902578
tert-butyl (2R,3R,6S)-6-dodecyl-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11326571
[(2R,3S,4S,5R,6R)-6-[(2R)-2-decyl-4-oxo-2,3-dihydropyridin-1-yl]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11377633
tert-butyl 2-butyl-6-methyl-4-oxopiperidine-1-carboxylate
CID 42645909
4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073056
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221
(2S,5S)-5-hexyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 135016217
tert-butyl (2R,3S,6R)-6-dodecyl-2-ethenyl-3-hydroxypiperidine-1-carboxylate
CID 10971296
ethyl 2-pentylaziridine-1-carboxylate
CID 86053424
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate
CID 10319350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate (CID 11140102) is tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate is CCCCCC1CC(=O)C=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is PGTHOAPROXNXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-5-6-7-8-12-11-13(17)9-10-16(12)14(18)19-15(2,3)4/h9-10,12H,5-8,11H2,1-4H3.
What are the key properties of tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate?
tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-pentyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 11140102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).