tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate

C16H25NO2 — CID 164676012

IUPACtert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC#CCCCCC1=CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C16H25NO2/c1-5-6-7-8-10-14-11-9-12-17(13-14)15(18)19-16(2,3)4/h1,13H,6-12H2,2-4H3
InChIKeyUHNNNJBTKPWQIV-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164676012) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID164676012
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nametert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC#CCCCCC1=CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C16H25NO2/c1-5-6-7-8-10-14-11-9-12-17(13-14)15(18)19-16(2,3)4/h1,13H,6-12H2,2-4H3
InChIKeyUHNNNJBTKPWQIV-UHFFFAOYSA-N
XLogP4.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (12Z)-1-azacyclotridec-12-ene-1-carboxylate
CID 101115967
tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164676013
tert-Butyl 5-methyl-3,4-dihydropyridine-1(2H)-carboxylate
CID 10559843
tert-butyl 5-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 90832247
tert-butyl N-methyl-N-(9-methyldec-9-enyl)carbamate
CID 164864473
methyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 15984984
tert-butyl 5-pent-4-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102158200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 164676012) is tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate is C#CCCCCC1=CN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UHNNNJBTKPWQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-7-8-10-14-11-9-12-17(13-14)15(18)19-16(2,3)4/h1,13H,6-12H2,2-4H3.
What are the key properties of tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 263.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-hex-5-ynyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164676012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).