tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate

C13H23NO3 — CID 118230377

IUPACtert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C)(C)CC1
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-8-6-10(15)13(4,5)7-9-14/h6-9H2,1-5H3
InChIKeyWGXRDGDWIMGODJ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.61
Rot. Bonds

About tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate

tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate (PubChem CID 118230377) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
PubChem CID118230377
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C)(C)CC1
InChIInChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-8-6-10(15)13(4,5)7-9-14/h6-9H2,1-5H3
InChIKeyWGXRDGDWIMGODJ-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 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 ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4,4-dimethyl-5-oxoazepane-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 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
tert-butyl 5-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379509
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate (CID 118230377) is tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(C)(C)CC1.
What is the InChIKey of tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate?
The InChIKey is WGXRDGDWIMGODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(2,3)17-11(16)14-8-6-10(15)13(4,5)7-9-14/h6-9H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate?
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate is sourced from PubChem (CID 118230377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).