methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate

C22H33NO3 — CID 11013808

IUPACmethyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCCCCC[C@@H]1C[C@@H]2O[C@H](c3ccccc3)[C@@H]2N1C(=O)OC
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-8-12-15-18-16-19-20(23(18)22(24)25-2)21(26-19)17-13-10-9-11-14-17/h9-11,13-14,18-21H,3-8,12,15-16H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyFXJGJDXUANYOEK-PLACYPQZSA-N
MW359.51 g/mol
LogP5.48
Rot. Bonds9

About methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate

methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 11013808) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID11013808
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namemethyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCCCCCCCC[C@@H]1C[C@@H]2O[C@H](c3ccccc3)[C@@H]2N1C(=O)OC
InChIInChI=1S/C22H33NO3/c1-3-4-5-6-7-8-12-15-18-16-19-20(23(18)22(24)25-2)21(26-19)17-13-10-9-11-14-17/h9-11,13-14,18-21H,3-8,12,15-16H2,1-2H3/t18-,19+,20-,21-/m1/s1
InChIKeyFXJGJDXUANYOEK-PLACYPQZSA-N
XLogP5.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate (CID 11013808) is methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate is CCCCCCCCC[C@@H]1C[C@@H]2O[C@H](c3ccccc3)[C@@H]2N1C(=O)OC.
What is the InChIKey of methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FXJGJDXUANYOEK-PLACYPQZSA-N. The full InChI is InChI=1S/C22H33NO3/c1-3-4-5-6-7-8-12-15-18-16-19-20(23(18)22(24)25-2)21(26-19)17-13-10-9-11-14-17/h9-11,13-14,18-21H,3-8,12,15-16H2,1-2H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate?
methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,5S,7R)-3-nonyl-7-phenyl-6-oxa-2-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 11013808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).