5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane

C10H19NO3S — CID 58689014

IUPAC5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)CCS(=O)(=O)N1CC2CC1CO2
InChIInChI=1S/C10H19NO3S/c1-8(2)3-4-15(12,13)11-6-10-5-9(11)7-14-10/h8-10H,3-7H2,1-2H3
InChIKeyYUXIUXNTXUYEHS-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.84
Rot. Bonds4

About 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane

5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 58689014) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID58689014
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)CCS(=O)(=O)N1CC2CC1CO2
InChIInChI=1S/C10H19NO3S/c1-8(2)3-4-15(12,13)11-6-10-5-9(11)7-14-10/h8-10H,3-7H2,1-2H3
InChIKeyYUXIUXNTXUYEHS-UHFFFAOYSA-N
XLogP0.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 58689014) is 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)CCS(=O)(=O)N1CC2CC1CO2.
What is the InChIKey of 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is YUXIUXNTXUYEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8(2)3-4-15(12,13)11-6-10-5-9(11)7-14-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane?
5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 233.33 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 58689014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).