tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate

C10H13NO3 — CID 10512045

IUPACtert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-7-5-4-6(7)8(11)12/h4-7H,1-3H3/t6-,7+/m1/s1
InChIKeyAITFWHNYYOHDPI-RQJHMYQMSA-N
MW195.22 g/mol
LogP1.32
Rot. Bonds

About tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate

tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (PubChem CID 10512045) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
PubChem CID10512045
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nametert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C=C[C@@H]21
InChIInChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-7-5-4-6(7)8(11)12/h4-7H,1-3H3/t6-,7+/m1/s1
InChIKeyAITFWHNYYOHDPI-RQJHMYQMSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.32
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)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate with MolForge

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Related Compounds

5-Isopropyl-5-azabicyclo(2.2.0)hex-2-ene-6-one
CID 542874
2-Ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013022
2-(2-Methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013025
2-Butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12955719
tert-butyl (1R,5S)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
CID 23659085
tert-butyl (2R,3R)-2-ethenyl-3-methyl-4-oxoazetidine-1-carboxylate
CID 24971150
Tert-butyl 3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 85166909
tert-butyl (1R,4S)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate
CID 130985591
[(1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl]methyl acetate
CID 10397167
Ethyl 7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxylate
CID 12151890
2-Propyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 14489644
(3-Oxo-2-azabicyclo[2.2.0]hex-5-en-2-yl)methyl propanoate
CID 15182088

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate (CID 10512045) is tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2C=C[C@@H]21.
What is the InChIKey of tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
The InChIKey is AITFWHNYYOHDPI-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2,3)14-9(13)11-7-5-4-6(7)8(11)12/h4-7H,1-3H3/t6-,7+/m1/s1.
What are the key properties of tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate?
tert-butyl (1S,4R)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.32, 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)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-2-carboxylate is sourced from PubChem (CID 10512045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).