methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C12H17NO3 — CID 10537056

IUPACmethyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@@H]1C(C)(C)C(=O)[C@@H]2C
InChIInChI=1S/C12H17NO3/c1-7-8-5-6-9(12(2,3)10(7)14)13(8)11(15)16-4/h5-9H,1-4H3/t7-,8+,9-/m1/s1
InChIKeyHOPZWCIODZWNSD-HRDYMLBCSA-N
MW223.27 g/mol
LogP1.61
Rot. Bonds

About methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 10537056) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID10537056
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCOC(=O)N1[C@H]2C=C[C@@H]1C(C)(C)C(=O)[C@@H]2C
InChIInChI=1S/C12H17NO3/c1-7-8-5-6-9(12(2,3)10(7)14)13(8)11(15)16-4/h5-9H,1-4H3/t7-,8+,9-/m1/s1
InChIKeyHOPZWCIODZWNSD-HRDYMLBCSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-Butyl 3-oxo-8-azabicyclo(3.2.1)oct-6-ene-8-carboxylate
CID 71607260
8-(2-Acetoxyethyl)-2,4-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 73192702
methyl (1S,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11252344
Methyl 2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12413222
8-Carboethoxy-8-azabicyclo[3.2.1]oct-6-ene-3-one
CID 129824346
methyl (1S,2R,4S,5R)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 11138335
2-[(1R,2R,4R,5S)-2,4-dimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-en-8-yl]ethyl acetate
CID 15353127
methyl (1R,4S,7S)-7-acetyl-4,6-dimethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 16216577
Methyl 16-oxo-17-azatricyclo[9.4.1.112,15]heptadec-13-ene-17-carboxylate
CID 135004127
(1R,5S)-8-acetyl-2,2,4,4-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138964665
methyl (1R,5S)-1-butyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 138965645
(1R,4R,5S)-2,2,4,8-tetramethyl-8-azabicyclo[3.2.1]oct-6-en-3-one
CID 138967017

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 10537056) is methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is COC(=O)N1[C@H]2C=C[C@@H]1C(C)(C)C(=O)[C@@H]2C.
What is the InChIKey of methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is HOPZWCIODZWNSD-HRDYMLBCSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7-8-5-6-9(12(2,3)10(7)14)13(8)11(15)16-4/h5-9H,1-4H3/t7-,8+,9-/m1/s1.
What are the key properties of methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 223.27 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,5S)-2,2,4-trimethyl-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 10537056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).