[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate

C22H33NO3 — CID 138672555

IUPAC[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C22H33NO3/c1-21(2,3)20(24)26-14-25-17-10-9-15-12-16-8-6-5-7-11-22(4,19(16)23)18(15)13-17/h9-10,13,16,19H,5-8,11-12,14,23H2,1-4H3/t16-,19-,22+/m0/s1
InChIKeyPIDNDVFJVPDDCA-XWFZLUIHSA-N
MW359.51 g/mol
LogP4.33
Rot. Bonds3

About [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate

[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 138672555) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
PubChem CID138672555
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Name[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C22H33NO3/c1-21(2,3)20(24)26-14-25-17-10-9-15-12-16-8-6-5-7-11-22(4,19(16)23)18(15)13-17/h9-10,13,16,19H,5-8,11-12,14,23H2,1-4H3/t16-,19-,22+/m0/s1
InChIKeyPIDNDVFJVPDDCA-XWFZLUIHSA-N
XLogP4.33
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate (CID 138672555) is [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.
What is the InChIKey of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is PIDNDVFJVPDDCA-XWFZLUIHSA-N. The full InChI is InChI=1S/C22H33NO3/c1-21(2,3)20(24)26-14-25-17-10-9-15-12-16-8-6-5-7-11-22(4,19(16)23)18(15)13-17/h9-10,13,16,19H,5-8,11-12,14,23H2,1-4H3/t16-,19-,22+/m0/s1.
What are the key properties of [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate?
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 359.51 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 138672555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).