methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate

C16H19NO3 — CID 10802226

IUPACmethyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
SMILESCOC(=O)[C@@]12CC=C[C@H](OC)N1[C@H]2c1ccc(C)cc1
InChIInChI=1S/C16H19NO3/c1-11-6-8-12(9-7-11)14-16(15(18)20-3)10-4-5-13(19-2)17(14)16/h4-9,13-14H,10H2,1-3H3/t13-,14-,16-,17?/m0/s1
InChIKeyXMFJAISMUNDGHI-KLCBNGRDSA-N
MW273.33 g/mol
LogP2.20
Rot. Bonds3

About methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate

methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate (PubChem CID 10802226) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
PubChem CID10802226
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
SMILESCOC(=O)[C@@]12CC=C[C@H](OC)N1[C@H]2c1ccc(C)cc1
InChIInChI=1S/C16H19NO3/c1-11-6-8-12(9-7-11)14-16(15(18)20-3)10-4-5-13(19-2)17(14)16/h4-9,13-14H,10H2,1-3H3/t13-,14-,16-,17?/m0/s1
InChIKeyXMFJAISMUNDGHI-KLCBNGRDSA-N
XLogP2.20
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The IUPAC name of methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate (CID 10802226) is methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate.
What is the SMILES notation for methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The canonical SMILES for methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate is COC(=O)[C@@]12CC=C[C@H](OC)N1[C@H]2c1ccc(C)cc1.
What is the InChIKey of methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
The InChIKey is XMFJAISMUNDGHI-KLCBNGRDSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-6-8-12(9-7-11)14-16(15(18)20-3)10-4-5-13(19-2)17(14)16/h4-9,13-14H,10H2,1-3H3/t13-,14-,16-,17?/m0/s1.
What are the key properties of methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate?
methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S,7S)-2-methoxy-7-(4-methylphenyl)-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate is sourced from PubChem (CID 10802226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).