methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate

C26H31NO2 — CID 71450479

IUPACmethyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIInChI=1S/C26H31NO2/c1-26(2)23-13-12-22(24(26)15-23)17-27(3)16-18-8-10-19(11-9-18)20-6-5-7-21(14-20)25(28)29-4/h5-12,14,23-24H,13,15-17H2,1-4H3/t23-,24-/m0/s1
InChIKeyPEFGBFJQNYBVEP-ZEQRLZLVSA-N
MW389.54 g/mol
LogP5.56
Rot. Bonds6

About methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate

methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate (PubChem CID 71450479) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate
PubChem CID71450479
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Namemethyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIInChI=1S/C26H31NO2/c1-26(2)23-13-12-22(24(26)15-23)17-27(3)16-18-8-10-19(11-9-18)20-6-5-7-21(14-20)25(28)29-4/h5-12,14,23-24H,13,15-17H2,1-4H3/t23-,24-/m0/s1
InChIKeyPEFGBFJQNYBVEP-ZEQRLZLVSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate (CID 71450479) is methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.
What is the InChIKey of methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate?
The InChIKey is PEFGBFJQNYBVEP-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H31NO2/c1-26(2)23-13-12-22(24(26)15-23)17-27(3)16-18-8-10-19(11-9-18)20-6-5-7-21(14-20)25(28)29-4/h5-12,14,23-24H,13,15-17H2,1-4H3/t23-,24-/m0/s1.
What are the key properties of methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate?
methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate has a molecular weight of 389.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-methylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 71450479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).