1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol

C16H29NO3S — CID 115820314

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCCC(CC(O)CC2CC3CCC2C3)C1
InChIInChI=1S/C16H29NO3S/c1-21(19,20)17-6-2-3-13(11-17)9-16(18)10-15-8-12-4-5-14(15)7-12/h12-16,18H,2-11H2,1H3
InChIKeyJUWADYXKTVYXPR-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.24
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol

1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol (PubChem CID 115820314) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
PubChem CID115820314
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
SMILESCS(=O)(=O)N1CCCC(CC(O)CC2CC3CCC2C3)C1
InChIInChI=1S/C16H29NO3S/c1-21(19,20)17-6-2-3-13(11-17)9-16(18)10-15-8-12-4-5-14(15)7-12/h12-16,18H,2-11H2,1H3
InChIKeyJUWADYXKTVYXPR-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(1-methylsulfonylpiperidin-3-yl)-1-(oxolan-3-yl)ethanol
CID 79612405
1-(2-methoxyethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol
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ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
3-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
CID 79610034
1-(1-methylsulfonylpiperidin-3-yl)-3-phenylsulfanylpropan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol (CID 115820314) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol is CS(=O)(=O)N1CCCC(CC(O)CC2CC3CCC2C3)C1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
The InChIKey is JUWADYXKTVYXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-21(19,20)17-6-2-3-13(11-17)9-16(18)10-15-8-12-4-5-14(15)7-12/h12-16,18H,2-11H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol?
1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol has a molecular weight of 315.48 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-ol is sourced from PubChem (CID 115820314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).