methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate

C15H19NO2 — CID 11481969

IUPACmethyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate
SMILESCOC(=O)N1C[C@]23C4C=C[C@H]2[C@H]2CCC[C@H]2[C@@]43C1
InChIInChI=1S/C15H19NO2/c1-18-13(17)16-7-14-10-4-2-3-9(10)11-5-6-12(14)15(11,14)8-16/h5-6,9-12H,2-4,7-8H2,1H3/t9-,10+,11-,12?,14-,15+/m0/s1
InChIKeyMXVVGCRPRYOAFH-SCYIESDPSA-N
MW245.32 g/mol
LogP2.29
Rot. Bonds

About methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate

methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate (PubChem CID 11481969) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate
PubChem CID11481969
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate
SMILESCOC(=O)N1C[C@]23C4C=C[C@H]2[C@H]2CCC[C@H]2[C@@]43C1
InChIInChI=1S/C15H19NO2/c1-18-13(17)16-7-14-10-4-2-3-9(10)11-5-6-12(14)15(11,14)8-16/h5-6,9-12H,2-4,7-8H2,1H3/t9-,10+,11-,12?,14-,15+/m0/s1
InChIKeyMXVVGCRPRYOAFH-SCYIESDPSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate?
The IUPAC name of methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate (CID 11481969) is methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate?
The canonical SMILES for methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate is COC(=O)N1C[C@]23C4C=C[C@H]2[C@H]2CCC[C@H]2[C@@]43C1.
What is the InChIKey of methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate?
The InChIKey is MXVVGCRPRYOAFH-SCYIESDPSA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-13(17)16-7-14-10-4-2-3-9(10)11-5-6-12(14)15(11,14)8-16/h5-6,9-12H,2-4,7-8H2,1H3/t9-,10+,11-,12?,14-,15+/m0/s1.
What are the key properties of methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate?
methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,7S,11S)-13-azapentacyclo[8.4.0.01,11.02,6.07,11]tetradec-8-ene-13-carboxylate is sourced from PubChem (CID 11481969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).