methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate

C15H19NO2 — CID 11160920

IUPACmethyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate
SMILESCOC(=O)N1C[C@@]23C=CC4[C@@H]([C@@H]5CCC[C@@H]52)[C@@]43C1
InChIInChI=1S/C15H19NO2/c1-18-13(17)16-7-14-6-5-11-12(15(11,14)8-16)9-3-2-4-10(9)14/h5-6,9-12H,2-4,7-8H2,1H3/t9-,10+,11?,12-,14+,15-/m1/s1
InChIKeyQXXWGPLDBNORKR-VDQJCRHBSA-N
MW245.32 g/mol
LogP2.29
Rot. Bonds

About methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate

methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate (PubChem CID 11160920) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate
PubChem CID11160920
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate
SMILESCOC(=O)N1C[C@@]23C=CC4[C@@H]([C@@H]5CCC[C@@H]52)[C@@]43C1
InChIInChI=1S/C15H19NO2/c1-18-13(17)16-7-14-6-5-11-12(15(11,14)8-16)9-3-2-4-10(9)14/h5-6,9-12H,2-4,7-8H2,1H3/t9-,10+,11?,12-,14+,15-/m1/s1
InChIKeyQXXWGPLDBNORKR-VDQJCRHBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate?
The IUPAC name of methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate (CID 11160920) is methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate.
What is the SMILES notation for methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate?
The canonical SMILES for methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate is COC(=O)N1C[C@@]23C=CC4[C@@H]([C@@H]5CCC[C@@H]52)[C@@]43C1.
What is the InChIKey of methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate?
The InChIKey is QXXWGPLDBNORKR-VDQJCRHBSA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-13(17)16-7-14-6-5-11-12(15(11,14)8-16)9-3-2-4-10(9)14/h5-6,9-12H,2-4,7-8H2,1H3/t9-,10+,11?,12-,14+,15-/m1/s1.
What are the key properties of methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate?
methyl (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-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 (1S,2S,6R,7R,9S)-11-azapentacyclo[6.4.2.01,9.02,6.07,9]tetradec-13-ene-11-carboxylate is sourced from PubChem (CID 11160920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).