dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C12H17NO4 — CID 141497988

IUPACdimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C(C)=CC1N2C
InChIInChI=1S/C12H17NO4/c1-6-5-7-8(11(14)16-3)9(12(15)17-4)10(6)13(7)2/h5,7-10H,1-4H3
InChIKeyDLPYWXNUKZYXMP-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.21
Rot. Bonds2

About dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497988) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497988
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C(C)=CC1N2C
InChIInChI=1S/C12H17NO4/c1-6-5-7-8(11(14)16-3)9(12(15)17-4)10(6)13(7)2/h5,7-10H,1-4H3
InChIKeyDLPYWXNUKZYXMP-UHFFFAOYSA-N
XLogP0.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 13169497
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CID 15505936
dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
CID 98555112
3-methoxycarbonyl-5-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 70926471
methyl 2,6-dimethylcyclohepta-2,4,6-triene-1-carboxylate
CID 12670723
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
CID 10691592
CID 10691592
methyl (4R)-3-hydroxy-7-methyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 126703914
methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
methyl (1R,2R,3S,5R,6S)-3-hydroxy-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10489581
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497988) is dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C(C(=O)OC)C2C(C)=CC1N2C.
What is the InChIKey of dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is DLPYWXNUKZYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-6-5-7-8(11(14)16-3)9(12(15)17-4)10(6)13(7)2/h5,7-10H,1-4H3.
What are the key properties of dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).