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

C22H41NO2 — CID 14892358

IUPACtert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCCCCCCCCC1CCC=C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO2/c1-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19(2)23(20)21(24)25-22(3,4)5/h16,20H,6-15,17-18H2,1-5H3
InChIKeyLNAGRHLKCKWTSB-UHFFFAOYSA-N
MW351.58 g/mol
LogP7.21
Rot. Bonds10

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

tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 14892358) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID14892358
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Nametert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCCCCCCCCC1CCC=C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H41NO2/c1-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19(2)23(20)21(24)25-22(3,4)5/h16,20H,6-15,17-18H2,1-5H3
InChIKeyLNAGRHLKCKWTSB-UHFFFAOYSA-N
XLogP7.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-butyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 15202059
1-(tert-Butoxycarbonyl)-4-chloro-6-methyl-2-n-undecyl-1,2-dihydropyridine
CID 14892337
tert-butyl 4-tetradecyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11474452
tert-butyl N-prop-2-enyl-N-[(4R)-undec-1-en-4-yl]carbamate
CID 101956732
tert-butyl (2E)-2-butylideneazepane-1-carboxylate
CID 122392019
tert-butyl (2E)-2-butylidenepiperidine-1-carboxylate
CID 122392020
tert-butyl N-cyclohex-2-en-1-yl-N-prop-2-enylcarbamate
CID 135043965
tert-butyl 4-(4,8-dimethylnona-3,7-dienyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155935852
tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10489287
1-(tert-Butoxycarbonyl)-4-chloro-2-n-undecyl-1,2-dihydropyridine
CID 14892331
tert-butyl (2R,6S)-2-methyl-6-[(E)-pent-1-enyl]piperidine-1-carboxylate
CID 18717999
Tert-butyl 3-pentyl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 21989870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 14892358) is tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate is CCCCCCCCCCCC1CCC=C(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LNAGRHLKCKWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19(2)23(20)21(24)25-22(3,4)5/h16,20H,6-15,17-18H2,1-5H3.
What are the key properties of tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 351.58 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2-undecyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 14892358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).