2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one

C16H28N2O2 — CID 110141745

IUPAC2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one
SMILESCOC(C)(C)C(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C16H28N2O2/c1-15(2,20-4)14(19)18-11-9-16(3)12(17-10-11)7-5-6-8-13(16)18/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-,16+/m0/s1
InChIKeyBXIZTDKLPIRUEF-RSUWNVLCSA-N
MW280.41 g/mol
LogP1.93
Rot. Bonds2

About 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one

2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one (PubChem CID 110141745) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one.

Molecular Properties

Compound Name2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one
PubChem CID110141745
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one
SMILESCOC(C)(C)C(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2
InChIInChI=1S/C16H28N2O2/c1-15(2,20-4)14(19)18-11-9-16(3)12(17-10-11)7-5-6-8-13(16)18/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-,16+/m0/s1
InChIKeyBXIZTDKLPIRUEF-RSUWNVLCSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one?
The IUPAC name of 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one (CID 110141745) is 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one.
What is the SMILES notation for 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one?
The canonical SMILES for 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one is COC(C)(C)C(=O)N1[C@@H]2CN[C@@H]3CCCC[C@H]1[C@]3(C)C2.
What is the InChIKey of 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one?
The InChIKey is BXIZTDKLPIRUEF-RSUWNVLCSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-15(2,20-4)14(19)18-11-9-16(3)12(17-10-11)7-5-6-8-13(16)18/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-,16+/m0/s1.
What are the key properties of 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one?
2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one has a molecular weight of 280.41 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-1-[(1S,4R,9S,10R)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]propan-1-one is sourced from PubChem (CID 110141745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).