7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane

C10H20N2O3S — CID 139302180

IUPAC7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCC(C)N1C2COCC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C10H20N2O3S/c1-8(2)12-9-4-11(16(3,13)14)5-10(12)7-15-6-9/h8-10H,4-7H2,1-3H3
InChIKeyJDCJVJDCUFZBQM-UHFFFAOYSA-N
MW248.35 g/mol
LogP-0.26
Rot. Bonds2

About 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane

7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane (PubChem CID 139302180) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
PubChem CID139302180
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCC(C)N1C2COCC1CN(S(C)(=O)=O)C2
InChIInChI=1S/C10H20N2O3S/c1-8(2)12-9-4-11(16(3,13)14)5-10(12)7-15-6-9/h8-10H,4-7H2,1-3H3
InChIKeyJDCJVJDCUFZBQM-UHFFFAOYSA-N
XLogP-0.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,9-di(propan-2-yl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 146275691
8-propan-2-yl-3-oxa-8-azabicyclo[3.2.1]octane
CID 58110399
(1S,5S)-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
CID 98255776
9-methylsulfonyl-3-oxa-9-azabicyclo[3.3.1]nonane
CID 58360234
1-methylsulfonyl-3-propan-2-yloxyazetidine
CID 121261769
4-methylsulfonyl-4-azatricyclo[5.2.2.02,6]undecane
CID 154841529
(1S)-1-(1-methylsulfonylazetidin-3-yl)ethanamine
CID 129407794
2-methylsulfonyl-8-propan-2-yl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine
CID 142444574
1-methylsulfonyl-N-propan-2-ylazetidin-3-amine
CID 130416289
(4S,9aR)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
3-(oxolan-3-yl)-8-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 178050456
8-propan-2-ylsulfonyl-3-oxa-8-azabicyclo[3.2.1]octane
CID 164653518

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane (CID 139302180) is 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane is CC(C)N1C2COCC1CN(S(C)(=O)=O)C2.
What is the InChIKey of 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The InChIKey is JDCJVJDCUFZBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-8(2)12-9-4-11(16(3,13)14)5-10(12)7-15-6-9/h8-10H,4-7H2,1-3H3.
What are the key properties of 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane has a molecular weight of 248.35 g/mol, XLogP of -0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-9-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 139302180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).