tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C13H21NO3 — CID 46933256

IUPACtert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC[C@@H]1C[C@@H]2C=CC[C@H](O1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-9-8-10-6-5-7-11(16-9)14(10)12(15)17-13(2,3)4/h5-6,9-11H,7-8H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyAHSKXUNUYOYCMR-VWYCJHECSA-N
MW239.31 g/mol
LogP2.69
Rot. Bonds

About tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 46933256) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID46933256
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESC[C@@H]1C[C@@H]2C=CC[C@H](O1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO3/c1-9-8-10-6-5-7-11(16-9)14(10)12(15)17-13(2,3)4/h5-6,9-11H,7-8H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyAHSKXUNUYOYCMR-VWYCJHECSA-N
XLogP2.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-Oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 123687433
tert-butyl 6-(oxiran-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 10922635
(4S,6S)-3-but-3-enyl-4-ethenyl-6-methyl-1,3-oxazinan-2-one
CID 44254540
tert-butyl (2S,4R,6R)-4-ethenyl-6-methyl-2-prop-2-enyl-1,3-oxazinane-3-carboxylate
CID 46933255
tert-Butyl 3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 155894462
tert-butyl (1S,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 177529004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 46933256) is tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is C[C@@H]1C[C@@H]2C=CC[C@H](O1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is AHSKXUNUYOYCMR-VWYCJHECSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-8-10-6-5-7-11(16-9)14(10)12(15)17-13(2,3)4/h5-6,9-11H,7-8H2,1-4H3/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3R,5R)-3-methyl-2-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 46933256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).