2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one

C19H28N2O4 — CID 135095067

IUPAC2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
SMILESCOc1ccccc1OC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2
InChIInChI=1S/C19H28N2O4/c1-19(2,25-17-8-6-5-7-16(17)23-4)18(22)21-10-14-9-20(3)15(11-21)13-24-12-14/h5-8,14-15H,9-13H2,1-4H3/t14-,15+/m1/s1
InChIKeySGIOTXMYGWOWEG-CABCVRRESA-N
MW348.44 g/mol
LogP1.64
Rot. Bonds4

About 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one

2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one (PubChem CID 135095067) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
PubChem CID135095067
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
SMILESCOc1ccccc1OC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2
InChIInChI=1S/C19H28N2O4/c1-19(2,25-17-8-6-5-7-16(17)23-4)18(22)21-10-14-9-20(3)15(11-21)13-24-12-14/h5-8,14-15H,9-13H2,1-4H3/t14-,15+/m1/s1
InChIKeySGIOTXMYGWOWEG-CABCVRRESA-N
XLogP1.64
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(9aR)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
CID 95123683
(3,4-dimethoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone;formic acid
CID 154916847
(3-fluoro-4-methoxyphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135107168
methyl 4-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]benzoate
CID 155498685
3-(3,4-dimethoxyphenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one;formic acid
CID 154916339
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138807867
(2-methoxyquinolin-4-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135105873
(1S,5R)-7-[6-(2-methoxyphenyl)pyridazin-3-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135098142
[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 155918880
formic acid;[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-naphthalen-2-ylmethanone
CID 154916152
(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 155909223

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one?
The IUPAC name of 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one (CID 135095067) is 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one.
What is the SMILES notation for 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one?
The canonical SMILES for 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one is COc1ccccc1OC(C)(C)C(=O)N1C[C@@H]2COC[C@H](C1)N(C)C2.
What is the InChIKey of 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one?
The InChIKey is SGIOTXMYGWOWEG-CABCVRRESA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,25-17-8-6-5-7-16(17)23-4)18(22)21-10-14-9-20(3)15(11-21)13-24-12-14/h5-8,14-15H,9-13H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one?
2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one has a molecular weight of 348.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenoxy)-2-methyl-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one is sourced from PubChem (CID 135095067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).