tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate

C13H23NO3 — CID 89172844

IUPACtert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1COC(C)(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-10-7-14(9-13(5,6)16-8-10)11(15)17-12(2,3)4/h1,7-9H2,2-6H3
InChIKeyMTEQUIVBVPKXSE-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.59
Rot. Bonds

About tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate

tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate (PubChem CID 89172844) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
PubChem CID89172844
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate
SMILESC=C1COC(C)(C)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO3/c1-10-7-14(9-13(5,6)16-8-10)11(15)17-12(2,3)4/h1,7-9H2,2-6H3
InChIKeyMTEQUIVBVPKXSE-UHFFFAOYSA-N
XLogP2.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-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-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 6-methylidene-1,4-oxazepane-4-carboxylate
CID 21064050
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 3,3-dimethyl-4-methylidenepiperidine-1-carboxylate
CID 10632966
tert-butyl 2,2-dimethyl-6-propan-2-ylmorpholine-4-carboxylate
CID 171593485
tert-butyl 8-methylidene-5-oxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 170986746
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3-methyl-3-(2-oxopropyl)azetidine-1-carboxylate
CID 126745334
tert-butyl 3-(1-iodoethenyl)-3-methylazetidine-1-carboxylate
CID 90219761
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate (CID 89172844) is tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate is C=C1COC(C)(C)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate?
The InChIKey is MTEQUIVBVPKXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10-7-14(9-13(5,6)16-8-10)11(15)17-12(2,3)4/h1,7-9H2,2-6H3.
What are the key properties of tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate?
tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-6-methylidene-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 89172844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).