3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol

C12H25NO3S — CID 55260341

IUPAC3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol
SMILESCC(C)CCS(=O)(=O)N1CCCC1CCCO
InChIInChI=1S/C12H25NO3S/c1-11(2)7-10-17(15,16)13-8-3-5-12(13)6-4-9-14/h11-12,14H,3-10H2,1-2H3
InChIKeyWJLGDZXYTZKLEE-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.60
Rot. Bonds7

About 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol

3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol (PubChem CID 55260341) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol
PubChem CID55260341
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol
SMILESCC(C)CCS(=O)(=O)N1CCCC1CCCO
InChIInChI=1S/C12H25NO3S/c1-11(2)7-10-17(15,16)13-8-3-5-12(13)6-4-9-14/h11-12,14H,3-10H2,1-2H3
InChIKeyWJLGDZXYTZKLEE-UHFFFAOYSA-N
XLogP1.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol (CID 55260341) is 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol is CC(C)CCS(=O)(=O)N1CCCC1CCCO.
What is the InChIKey of 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol?
The InChIKey is WJLGDZXYTZKLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(2)7-10-17(15,16)13-8-3-5-12(13)6-4-9-14/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol?
3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol has a molecular weight of 263.40 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbutylsulfonyl)pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 55260341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).