methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate

C10H15NO2 — CID 98553757

IUPACmethyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)N1[C@H]2[C@H]1[C@@H](C)C=C[C@H]2C
InChIInChI=1S/C10H15NO2/c1-6-4-5-7(2)9-8(6)11(9)10(12)13-3/h4-9H,1-3H3/t6-,7+,8-,9-,11?/m1/s1
InChIKeyNFPXPVFVDZYKEQ-NWADKGONSA-N
MW181.23 g/mol
LogP1.65
Rot. Bonds

About methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate

methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate (PubChem CID 98553757) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
PubChem CID98553757
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
SMILESCOC(=O)N1[C@H]2[C@H]1[C@@H](C)C=C[C@H]2C
InChIInChI=1S/C10H15NO2/c1-6-4-5-7(2)9-8(6)11(9)10(12)13-3/h4-9H,1-3H3/t6-,7+,8-,9-,11?/m1/s1
InChIKeyNFPXPVFVDZYKEQ-NWADKGONSA-N
XLogP1.65
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate with MolForge

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Related Compounds

methyl (1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
CID 11019915
methyl (1S,5S)-3-oxa-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 125474549
methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 130832763
methyl 3-oxo-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 12074117
dimethyl 3a,6a-dihydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 24978327
methyl 9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 13414047
methyl 2-methyl-2H-pyridine-1-carboxylate
CID 12853358
methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate
CID 10857121
methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11276678
methyl 14-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,8,12-tetraene-14-carboxylate
CID 102138920
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
methyl (2S,5R)-2-(3,4-dimethoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11832704

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate?
The IUPAC name of methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate (CID 98553757) is methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate?
The canonical SMILES for methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate is COC(=O)N1[C@H]2[C@H]1[C@@H](C)C=C[C@H]2C.
What is the InChIKey of methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate?
The InChIKey is NFPXPVFVDZYKEQ-NWADKGONSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6-4-5-7(2)9-8(6)11(9)10(12)13-3/h4-9H,1-3H3/t6-,7+,8-,9-,11?/m1/s1.
What are the key properties of methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate?
methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate is sourced from PubChem (CID 98553757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).