tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate

C15H17NO2 — CID 141202729

IUPACtert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C2C=CC=CC=C2C1
InChIInChI=1S/C15H17NO2/c1-15(2,3)18-14(17)12-9-11-7-5-4-6-8-13(11)16-10-12/h4-8,10H,9H2,1-3H3
InChIKeySFZPUONWSDQQHO-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.11
Rot. Bonds1

About tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate

tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate (PubChem CID 141202729) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate
PubChem CID141202729
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nametert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1=CN=C2C=CC=CC=C2C1
InChIInChI=1S/C15H17NO2/c1-15(2,3)18-14(17)12-9-11-7-5-4-6-8-13(11)16-10-12/h4-8,10H,9H2,1-3H3
InChIKeySFZPUONWSDQQHO-UHFFFAOYSA-N
XLogP3.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 9H-3-benzazepine-8-carboxylate
CID 140097928
Methyl cyclohepta[f]indole-3-carboxylate
CID 141366427
methyl 4H-cyclohepta[b]pyridine-3-carboxylate
CID 141366480
ethane;methyl (Z,2E,5Z)-3-ethenylimino-2,5-di(ethylidene)oct-6-enoate
CID 141930228
methyl 9H-1,4-benzodiazepine-8-carboxylate
CID 150936042
methyl 9H-1-benzazepine-8-carboxylate
CID 151069100
tert-butyl 9H-1,4-benzodiazepine-8-carboxylate
CID 162005125
Ditert-butyl 3,4-dihydropyridine-2,5-dicarboxylate
CID 162716775
tert-butyl 5H-indole-3-carboxylate
CID 175285390
methyl (Z,2E,5Z)-3-ethenylimino-2,5-di(ethylidene)oct-6-enoate
CID 141930229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate (CID 141202729) is tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate is CC(C)(C)OC(=O)C1=CN=C2C=CC=CC=C2C1.
What is the InChIKey of tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate?
The InChIKey is SFZPUONWSDQQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-15(2,3)18-14(17)12-9-11-7-5-4-6-8-13(11)16-10-12/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate?
tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4H-cyclohepta[b]pyridine-3-carboxylate is sourced from PubChem (CID 141202729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).