tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H29NO2 — CID 139549146

IUPACtert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(/C2=C/CCCCCC2)C1
InChIInChI=1S/C18H29NO2/c1-18(2,3)21-17(20)19-13-9-12-16(14-19)15-10-7-5-4-6-8-11-15/h10,12H,4-9,11,13-14H2,1-3H3/b15-10+
InChIKeyDNCFNVLFQNDZBN-XNTDXEJSSA-N
MW291.44 g/mol
LogP4.83
Rot. Bonds1

About tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 139549146) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID139549146
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nametert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(/C2=C/CCCCCC2)C1
InChIInChI=1S/C18H29NO2/c1-18(2,3)21-17(20)19-13-9-12-16(14-19)15-10-7-5-4-6-8-11-15/h10,12H,4-9,11,13-14H2,1-3H3/b15-10+
InChIKeyDNCFNVLFQNDZBN-XNTDXEJSSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 139549146) is tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(/C2=C/CCCCCC2)C1.
What is the InChIKey of tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DNCFNVLFQNDZBN-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H29NO2/c1-18(2,3)21-17(20)19-13-9-12-16(14-19)15-10-7-5-4-6-8-11-15/h10,12H,4-9,11,13-14H2,1-3H3/b15-10+.
What are the key properties of tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 291.44 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1E)-cycloocten-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 139549146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).