(1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane

C10H19NO2S — CID 171466175

IUPAC(1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)[C@@H]1C[C@@H]2C[C@H]1CN2S(C)(=O)=O
InChIInChI=1S/C10H19NO2S/c1-7(2)10-5-9-4-8(10)6-11(9)14(3,12)13/h7-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyDZHMGCANKUIWRZ-GUBZILKMSA-N
MW217.33 g/mol
LogP1.31
Rot. Bonds2

About (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane

(1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane (PubChem CID 171466175) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane
PubChem CID171466175
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name(1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)[C@@H]1C[C@@H]2C[C@H]1CN2S(C)(=O)=O
InChIInChI=1S/C10H19NO2S/c1-7(2)10-5-9-4-8(10)6-11(9)14(3,12)13/h7-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyDZHMGCANKUIWRZ-GUBZILKMSA-N
XLogP1.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane (CID 171466175) is (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane is CC(C)[C@@H]1C[C@@H]2C[C@H]1CN2S(C)(=O)=O.
What is the InChIKey of (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The InChIKey is DZHMGCANKUIWRZ-GUBZILKMSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-7(2)10-5-9-4-8(10)6-11(9)14(3,12)13/h7-10H,4-6H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane?
(1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane has a molecular weight of 217.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-2-methylsulfonyl-5-propan-2-yl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171466175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).