tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate

C18H26N2O3 — CID 146286050

IUPACtert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate
SMILESCc1cc(CC2CN(C(=O)OC(C)(C)C)CCC2=O)cc(C)n1
InChIInChI=1S/C18H26N2O3/c1-12-8-14(9-13(2)19-12)10-15-11-20(7-6-16(15)21)17(22)23-18(3,4)5/h8-9,15H,6-7,10-11H2,1-5H3
InChIKeyCQZFEFUPRLLHNG-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate

tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate (PubChem CID 146286050) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate
PubChem CID146286050
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate
SMILESCc1cc(CC2CN(C(=O)OC(C)(C)C)CCC2=O)cc(C)n1
InChIInChI=1S/C18H26N2O3/c1-12-8-14(9-13(2)19-12)10-15-11-20(7-6-16(15)21)17(22)23-18(3,4)5/h8-9,15H,6-7,10-11H2,1-5H3
InChIKeyCQZFEFUPRLLHNG-UHFFFAOYSA-N
XLogP3.07
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-[(3-bromophenyl)methyl]-4-oxopiperidine-1-carboxylate
CID 124678845
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
tert-butyl (3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidine-1-carboxylate;sulfane
CID 158628843
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 114451458
tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate
CID 114451401
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(cyclobutylmethyl)-4-oxopiperidine-1-carboxylate
CID 114451411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate (CID 146286050) is tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate is Cc1cc(CC2CN(C(=O)OC(C)(C)C)CCC2=O)cc(C)n1.
What is the InChIKey of tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is CQZFEFUPRLLHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-12-8-14(9-13(2)19-12)10-15-11-20(7-6-16(15)21)17(22)23-18(3,4)5/h8-9,15H,6-7,10-11H2,1-5H3.
What are the key properties of tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,6-dimethyl-4-pyridinyl)methyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 146286050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).