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

C10H13NO3 — CID 100989631

IUPACmethyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=CC(=O)[C@@H]1N2C
InChIInChI=1S/C10H13NO3/c1-11-6-3-4-8(12)9(11)7(5-6)10(13)14-2/h3-4,6-7,9H,5H2,1-2H3/t6-,7+,9-/m1/s1
InChIKeyROSVLQZJNBIWAE-BKPPORCPSA-N
MW195.22 g/mol
LogP-0.01
Rot. Bonds1

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

methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate (PubChem CID 100989631) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
PubChem CID100989631
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=CC(=O)[C@@H]1N2C
InChIInChI=1S/C10H13NO3/c1-11-6-3-4-8(12)9(11)7(5-6)10(13)14-2/h3-4,6-7,9H,5H2,1-2H3/t6-,7+,9-/m1/s1
InChIKeyROSVLQZJNBIWAE-BKPPORCPSA-N
XLogP-0.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (1S,5R,6R)-8-methyl-2-oxo-4-phenyl-8-azabicyclo[3.2.1]oct-3-ene-6-carboxylate
CID 823007
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tert-butyl 8-[(3-methoxyphenyl)methyl]-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate
CID 4913122
methyl (1R,4S,6R)-2-methyl-3-oxo-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 101269122
methyl 8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 22944649
methyl (3Z)-3-(dimethylaminomethylidene)-8-methyl-2-oxo-8-azabicyclo[3.2.1]octane-6-carboxylate
CID 143857924
methyl (1R,2R)-5-oxo-2-(2-oxo-1,3-oxazolidine-3-carbonyl)cyclohex-3-ene-1-carboxylate
CID 134963855
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
methyl (1S,6R,7S,9S)-6-methyl-5-oxo-2-azatricyclo[5.2.2.02,6]undeca-3,10-diene-9-carboxylate
CID 56849872
dimethyl (2R,4R,5R)-1-hydroxy-5-phenylpyrrolidine-2,4-dicarboxylate
CID 102334992

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The IUPAC name of methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate (CID 100989631) is methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The canonical SMILES for methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate is COC(=O)[C@H]1C[C@H]2C=CC(=O)[C@@H]1N2C.
What is the InChIKey of methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
The InChIKey is ROSVLQZJNBIWAE-BKPPORCPSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-6-3-4-8(12)9(11)7(5-6)10(13)14-2/h3-4,6-7,9H,5H2,1-2H3/t6-,7+,9-/m1/s1.
What are the key properties of methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate?
methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate has a molecular weight of 195.22 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S)-8-methyl-4-oxo-8-azabicyclo[3.2.1]oct-2-ene-6-carboxylate is sourced from PubChem (CID 100989631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).