tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate

C24H45NO2 — CID 11474452

IUPACtert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCCCCCCCCCCCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-25(21-19-22)23(26)27-24(2,3)4/h18H,5-17,19-21H2,1-4H3
InChIKeyGEKUFGVAXIYEFR-UHFFFAOYSA-N
MW379.63 g/mol
LogP7.64
Rot. Bonds13

About tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11474452) has the molecular formula C24H45NO2 and a molecular weight of 379.63 g/mol. Its IUPAC name is tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11474452
Molecular FormulaC24H45NO2
Molecular Weight379.63 g/mol
Exact Mass379.35
IUPAC Nametert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCCCCCCCCCCCC1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-25(21-19-22)23(26)27-24(2,3)4/h18H,5-17,19-21H2,1-4H3
InChIKeyGEKUFGVAXIYEFR-UHFFFAOYSA-N
XLogP7.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.63
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 4-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 22961112
1-(tert-Butoxycarbonyl)-6-methyl-2-n-undecyl-1,2,3,4-tetrahydropyridine
CID 14892358
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607
tert-butyl 4-methyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 72998872
tert-butyl N-prop-2-enyl-N-[(4R)-undec-1-en-4-yl]carbamate
CID 101956732
t-Butyl 4-(3-methylbut-2-en-1-yl)-3,6-dihydro-pyridine-1(2h)-carboxylate
CID 129754490
t-Butyl 4-[(2e)-3,7-dimethylocta-2,6-dien-1-yl]-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754520
tert-butyl N-cyclohex-2-en-1-yl-N-prop-2-enylcarbamate
CID 135043965
tert-butyl (E)-3-(3,7-dimethylocta-2,6-dien-1-yl)piperidine-1-carboxylate
CID 145865666
tert-butyl 4-[2-(4,4-dimethylcyclohexen-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155935851
tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155935852
tert-butyl (Z)-7-methyl-2-oxoazacyclotetradec-6-ene-1-carboxylate
CID 163319787

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11474452) is tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCCCCCCCCCCCC1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GEKUFGVAXIYEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-25(21-19-22)23(26)27-24(2,3)4/h18H,5-17,19-21H2,1-4H3.
What are the key properties of tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 379.63 g/mol, XLogP of 7.64, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11474452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).