tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C18H27NO3 — CID 164676013

IUPACtert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)C#CCCCCC1=CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C18H27NO3/c1-15(20)10-7-5-6-8-11-16-12-9-13-19(14-16)17(21)22-18(2,3)4/h14H,5-6,8-9,11-13H2,1-4H3
InChIKeyORZJYFPWYSJIHG-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.05
Rot. Bonds4

About tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164676013) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID164676013
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(=O)C#CCCCCC1=CN(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C18H27NO3/c1-15(20)10-7-5-6-8-11-16-12-9-13-19(14-16)17(21)22-18(2,3)4/h14H,5-6,8-9,11-13H2,1-4H3
InChIKeyORZJYFPWYSJIHG-UHFFFAOYSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 164676013) is tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(=O)C#CCCCCC1=CN(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ORZJYFPWYSJIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-15(20)10-7-5-6-8-11-16-12-9-13-19(14-16)17(21)22-18(2,3)4/h14H,5-6,8-9,11-13H2,1-4H3.
What are the key properties of tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(7-oxooct-5-ynyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164676013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).