1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol

C14H27NO3S — CID 79546898

IUPAC1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H27NO3S/c1-12(16)10-14-8-5-9-15(14)19(17,18)11-13-6-3-2-4-7-13/h12-14,16H,2-11H2,1H3
InChIKeyXLNSVMJZNGRUJM-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.13
Rot. Bonds5

About 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol

1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 79546898) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol
PubChem CID79546898
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C14H27NO3S/c1-12(16)10-14-8-5-9-15(14)19(17,18)11-13-6-3-2-4-7-13/h12-14,16H,2-11H2,1H3
InChIKeyXLNSVMJZNGRUJM-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol (CID 79546898) is 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol is CC(O)CC1CCCN1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol?
The InChIKey is XLNSVMJZNGRUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-12(16)10-14-8-5-9-15(14)19(17,18)11-13-6-3-2-4-7-13/h12-14,16H,2-11H2,1H3.
What are the key properties of 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol?
1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 289.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethylsulfonyl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 79546898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).