(1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane

C13H24N2O2S — CID 91490666

IUPAC(1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane
SMILESO=S(=O)(CCCN1CCCCC1)N1C[C@H]2C[C@H]2C1
InChIInChI=1S/C13H24N2O2S/c16-18(17,15-10-12-9-13(12)11-15)8-4-7-14-5-2-1-3-6-14/h12-13H,1-11H2/t12-,13+
InChIKeyXFRLTAUGHFXKMU-BETUJISGSA-N
MW272.41 g/mol
LogP1.14
Rot. Bonds5

About (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 91490666) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane
PubChem CID91490666
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name(1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane
SMILESO=S(=O)(CCCN1CCCCC1)N1C[C@H]2C[C@H]2C1
InChIInChI=1S/C13H24N2O2S/c16-18(17,15-10-12-9-13(12)11-15)8-4-7-14-5-2-1-3-6-14/h12-13H,1-11H2/t12-,13+
InChIKeyXFRLTAUGHFXKMU-BETUJISGSA-N
XLogP1.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane (CID 91490666) is (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane is O=S(=O)(CCCN1CCCCC1)N1C[C@H]2C[C@H]2C1.
What is the InChIKey of (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is XFRLTAUGHFXKMU-BETUJISGSA-N. The full InChI is InChI=1S/C13H24N2O2S/c16-18(17,15-10-12-9-13(12)11-15)8-4-7-14-5-2-1-3-6-14/h12-13H,1-11H2/t12-,13+.
What are the key properties of (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 272.41 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-piperidin-1-ylpropylsulfonyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 91490666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).