tert-butyl 1H-azepine-4-carboxylate

C11H15NO2 — CID 140981211

IUPACtert-butyl 1H-azepine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=CNC=C1
InChIInChI=1S/C11H15NO2/c1-11(2,3)14-10(13)9-5-4-7-12-8-6-9/h4-8,12H,1-3H3
InChIKeyBFOJWOQDXQVGRK-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.89
Rot. Bonds1

About tert-butyl 1H-azepine-4-carboxylate

tert-butyl 1H-azepine-4-carboxylate (PubChem CID 140981211) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is tert-butyl 1H-azepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1H-azepine-4-carboxylate
PubChem CID140981211
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Nametert-butyl 1H-azepine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=CC=CNC=C1
InChIInChI=1S/C11H15NO2/c1-11(2,3)14-10(13)9-5-4-7-12-8-6-9/h4-8,12H,1-3H3
InChIKeyBFOJWOQDXQVGRK-UHFFFAOYSA-N
XLogP1.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Dihydropyridine-3-carboxylic acid t-butyl ester
CID 129784515
Methyl 1,2-dihydropyridine-4-carboxylate
CID 424915
Ethyl 1,2-dihydropyridine-4-carboxylate
CID 6396302
Methyl 1H-azepine-4-carboxylate
CID 45090089
tert-butyl 7-chloro-1H-azepine-3-carboxylate
CID 66706723
ethyl 1H-azepine-3-carboxylate
CID 68862146
ethyl 1H-azepine-4-carboxylate
CID 69484568
tert-butyl 1H-azepine-3-carboxylate
CID 69553877
methyl 1H-azepine-3-carboxylate
CID 69639343
propyl 1H-azepine-3-carboxylate
CID 69962281
methyl (2E)-2-[(Z)-2-aminoethenyl]penta-2,4-dienoate
CID 89143647
methyl (2E,4Z)-5-amino-2-ethenylpenta-2,4-dienoate
CID 89423587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-azepine-4-carboxylate?
The IUPAC name of tert-butyl 1H-azepine-4-carboxylate (CID 140981211) is tert-butyl 1H-azepine-4-carboxylate.
What is the SMILES notation for tert-butyl 1H-azepine-4-carboxylate?
The canonical SMILES for tert-butyl 1H-azepine-4-carboxylate is CC(C)(C)OC(=O)C1=CC=CNC=C1.
What is the InChIKey of tert-butyl 1H-azepine-4-carboxylate?
The InChIKey is BFOJWOQDXQVGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)9-5-4-7-12-8-6-9/h4-8,12H,1-3H3.
What are the key properties of tert-butyl 1H-azepine-4-carboxylate?
tert-butyl 1H-azepine-4-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1H-azepine-4-carboxylate is sourced from PubChem (CID 140981211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).