1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

C9H17NO4S — CID 61409079

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCC1CO
InChIInChI=1S/C9H17NO4S/c1-15(13,14)6-4-9(12)10-5-2-3-8(10)7-11/h8,11H,2-7H2,1H3
InChIKeyFPDIHFHVMACGDD-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.60
Rot. Bonds4

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 61409079) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID61409079
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCC1CO
InChIInChI=1S/C9H17NO4S/c1-15(13,14)6-4-9(12)10-5-2-3-8(10)7-11/h8,11H,2-7H2,1H3
InChIKeyFPDIHFHVMACGDD-UHFFFAOYSA-N
XLogP-0.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one (CID 61409079) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is FPDIHFHVMACGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-15(13,14)6-4-9(12)10-5-2-3-8(10)7-11/h8,11H,2-7H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 235.30 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 61409079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).