tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C10H15NO3 — CID 10655531

IUPACtert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H15NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h4-5,7-8H,6H2,1-3H3/t7-,8+/m0/s1
InChIKeyJKCMHTNELDNMNY-JGVFFNPUSA-N
MW197.23 g/mol
LogP1.87
Rot. Bonds

About tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 10655531) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID10655531
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nametert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C10H15NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h4-5,7-8H,6H2,1-3H3/t7-,8+/m0/s1
InChIKeyJKCMHTNELDNMNY-JGVFFNPUSA-N
XLogP1.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-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 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 15332365
tert-butyl N-hydroxy-N-[(1S,4S)-4-methoxycyclopent-2-en-1-yl]carbamate
CID 57399841
(1R,4S)-tert-butyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10584076
1-(2-Oxa-3-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
CID 12693619
Tert-butyl 5-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate
CID 46186562
tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate
CID 102167726
tert-butyl (3S)-3-(cyclohexylidenemethyl)-1,2-oxazolidine-2-carboxylate
CID 134942902
tert-butyl (5S)-5-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate
CID 134964428
Tert-butyl 5-(cyclohexylidenemethyl)-1,2-oxazolidine-2-carboxylate
CID 135008053
Methyl 2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 12498571
2-Oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 22177371
tert-butyl N-hydroxy-N-[(1R,4R)-4-methoxycyclopent-2-en-1-yl]carbamate
CID 10489583

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 10655531) is tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is CC(C)(C)OC(=O)N1O[C@@H]2C=C[C@H]1C2.
What is the InChIKey of tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is JKCMHTNELDNMNY-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H15NO3/c1-10(2,3)13-9(12)11-7-4-5-8(6-7)14-11/h4-5,7-8H,6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-2-oxa-3-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 10655531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).