tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate

C10H17NO3 — CID 84668960

IUPACtert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=COCC1
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-4-7-13-8-6-11/h4,7H,5-6,8H2,1-3H3
InChIKeyGJYCVPQBBIFCSN-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.77
Rot. Bonds

About tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate

tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate (PubChem CID 84668960) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
PubChem CID84668960
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=COCC1
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-4-7-13-8-6-11/h4,7H,5-6,8H2,1-3H3
InChIKeyGJYCVPQBBIFCSN-UHFFFAOYSA-N
XLogP1.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3,5-dihydro-2H-1,4-oxazepine-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 N-(2-hydroxyethyl)-N-(prop-2-en-1-yl)carbamate
CID 71911299
tert-butyl N-(2-hydroxyethyl)-N-prop-2-enylcarbamate;ethanol
CID 118599413
2,2-Dimethyl-3,5-dihydro-1,4-oxazepine-4-carboxylic acid
CID 135124334
Tert-butyl 3-methoxy-2,5-dihydropyrrole-1-carboxylate
CID 138746993
tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate
CID 163978850
tert-butyl N-(oxiran-2-ylmethyl)-N-prop-2-enylcarbamate
CID 167424527
5-Methylidene-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 11644096
Ethyl 3-methoxy-2,5-dihydropyrrole-1-carboxylate
CID 101621640
propan-2-yl N-(2-methoxyethyl)-N-prop-2-enylcarbamate
CID 103338597
ethyl N-(2-methoxyethyl)-N-prop-2-enylcarbamate
CID 103340493
tert-butyl N-(2-methoxyethyl)-N-(prop-2-en-1-yl)carbamate
CID 103340512
tert-butyl N-(1-methoxypropan-2-yl)-N-(prop-2-en-1-yl)carbamate
CID 165914212

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate?
The IUPAC name of tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate (CID 84668960) is tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate?
The canonical SMILES for tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate is CC(C)(C)OC(=O)N1CC=COCC1.
What is the InChIKey of tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate?
The InChIKey is GJYCVPQBBIFCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)14-9(12)11-5-4-7-13-8-6-11/h4,7H,5-6,8H2,1-3H3.
What are the key properties of tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate?
tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate is sourced from PubChem (CID 84668960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).