tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate

C23H33NO3 — CID 71270302

IUPACtert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate
SMILESCCCC1=C(CCC)C(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H33NO3/c1-6-11-18-16-24(22(26)27-23(3,4)5)20(21(25)19(18)12-7-2)15-17-13-9-8-10-14-17/h8-10,13-14,20H,6-7,11-12,15-16H2,1-5H3
InChIKeyIADFAXDHVQFRLG-UHFFFAOYSA-N
MW371.52 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate

tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate (PubChem CID 71270302) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate
PubChem CID71270302
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Nametert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate
SMILESCCCC1=C(CCC)C(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H33NO3/c1-6-11-18-16-24(22(26)27-23(3,4)5)20(21(25)19(18)12-7-2)15-17-13-9-8-10-14-17/h8-10,13-14,20H,6-7,11-12,15-16H2,1-5H3
InChIKeyIADFAXDHVQFRLG-UHFFFAOYSA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 15222507
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CID 59614349
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
tert-butyl 3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate
CID 71269744
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate (CID 71270302) is tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate is CCCC1=C(CCC)C(=O)C(Cc2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate?
The InChIKey is IADFAXDHVQFRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO3/c1-6-11-18-16-24(22(26)27-23(3,4)5)20(21(25)19(18)12-7-2)15-17-13-9-8-10-14-17/h8-10,13-14,20H,6-7,11-12,15-16H2,1-5H3.
What are the key properties of tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate?
tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate has a molecular weight of 371.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 71270302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).