4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol

C16H31NO3S — CID 136540141

IUPAC4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol
SMILESCC1CCC(O)C(C2CCCN2CC(C)CS(C)(=O)=O)C1
InChIInChI=1S/C16H31NO3S/c1-12-6-7-16(18)14(9-12)15-5-4-8-17(15)10-13(2)11-21(3,19)20/h12-16,18H,4-11H2,1-3H3
InChIKeyQHZNRHZEVFQQJC-UHFFFAOYSA-N
MW317.50 g/mol
LogP1.93
Rot. Bonds5

About 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol

4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol (PubChem CID 136540141) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol
PubChem CID136540141
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol
SMILESCC1CCC(O)C(C2CCCN2CC(C)CS(C)(=O)=O)C1
InChIInChI=1S/C16H31NO3S/c1-12-6-7-16(18)14(9-12)15-5-4-8-17(15)10-13(2)11-21(3,19)20/h12-16,18H,4-11H2,1-3H3
InChIKeyQHZNRHZEVFQQJC-UHFFFAOYSA-N
XLogP1.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol?
The IUPAC name of 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol (CID 136540141) is 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol?
The canonical SMILES for 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol is CC1CCC(O)C(C2CCCN2CC(C)CS(C)(=O)=O)C1.
What is the InChIKey of 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol?
The InChIKey is QHZNRHZEVFQQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-12-6-7-16(18)14(9-12)15-5-4-8-17(15)10-13(2)11-21(3,19)20/h12-16,18H,4-11H2,1-3H3.
What are the key properties of 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol?
4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol has a molecular weight of 317.50 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(2-methyl-3-methylsulfonylpropyl)pyrrolidin-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 136540141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).