tert-butyl 3-methylidene-2H-azepine-1-carboxylate

C12H17NO2 — CID 174174462

IUPACtert-butyl 3-methylidene-2H-azepine-1-carboxylate
SMILESC=C1C=CC=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17NO2/c1-10-7-5-6-8-13(9-10)11(14)15-12(2,3)4/h5-8H,1,9H2,2-4H3
InChIKeyYKNJNAOHZZOOHJ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.86
Rot. Bonds

About tert-butyl 3-methylidene-2H-azepine-1-carboxylate

tert-butyl 3-methylidene-2H-azepine-1-carboxylate (PubChem CID 174174462) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is tert-butyl 3-methylidene-2H-azepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methylidene-2H-azepine-1-carboxylate
PubChem CID174174462
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nametert-butyl 3-methylidene-2H-azepine-1-carboxylate
SMILESC=C1C=CC=CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17NO2/c1-10-7-5-6-8-13(9-10)11(14)15-12(2,3)4/h5-8H,1,9H2,2-4H3
InChIKeyYKNJNAOHZZOOHJ-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-methylidene-2H-azepine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(oxomethylidene)-2H-pyrrole-1-carboxylate
CID 141100817
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
CID 121435190
tert-butyl 2H-pyridine-1-carboxylate
CID 15730582
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 3-aminoazepine-1-carboxylate
CID 141121175
tert-butyl 8H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154352020
ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
CID 101100447
tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
CID 166448085
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylidene-2H-azepine-1-carboxylate?
The IUPAC name of tert-butyl 3-methylidene-2H-azepine-1-carboxylate (CID 174174462) is tert-butyl 3-methylidene-2H-azepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methylidene-2H-azepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methylidene-2H-azepine-1-carboxylate is C=C1C=CC=CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-methylidene-2H-azepine-1-carboxylate?
The InChIKey is YKNJNAOHZZOOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-10-7-5-6-8-13(9-10)11(14)15-12(2,3)4/h5-8H,1,9H2,2-4H3.
What are the key properties of tert-butyl 3-methylidene-2H-azepine-1-carboxylate?
tert-butyl 3-methylidene-2H-azepine-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylidene-2H-azepine-1-carboxylate is sourced from PubChem (CID 174174462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).