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

C16H25NO3S — CID 80691435

IUPAC1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-13(15-7-4-3-5-8-15)12-21(19,20)17-10-6-9-16(17)11-14(2)18/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3
InChIKeyBLQLTOPHJIWHQE-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.36
Rot. Bonds6

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

1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol (PubChem CID 80691435) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol
PubChem CID80691435
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol
SMILESCC(O)CC1CCCN1S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-13(15-7-4-3-5-8-15)12-21(19,20)17-10-6-9-16(17)11-14(2)18/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3
InChIKeyBLQLTOPHJIWHQE-UHFFFAOYSA-N
XLogP2.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol (CID 80691435) is 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol is CC(O)CC1CCCN1S(=O)(=O)CC(C)c1ccccc1.
What is the InChIKey of 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol?
The InChIKey is BLQLTOPHJIWHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-13(15-7-4-3-5-8-15)12-21(19,20)17-10-6-9-16(17)11-14(2)18/h3-5,7-8,13-14,16,18H,6,9-12H2,1-2H3.
What are the key properties of 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol?
1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol has a molecular weight of 311.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylpropylsulfonyl)pyrrolidin-2-yl]propan-2-ol is sourced from PubChem (CID 80691435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).