3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid

C12H21NO7S — CID 63875991

IUPAC3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid
SMILESCOC(=O)CCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H21NO7S/c1-19-12(16)5-9-21(17,18)13-6-2-10(3-7-13)20-8-4-11(14)15/h10H,2-9H2,1H3,(H,14,15)
InChIKeyAMPUNWKXGOAAGA-UHFFFAOYSA-N
MW323.37 g/mol
LogP-0.17
Rot. Bonds8

About 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid

3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid (PubChem CID 63875991) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid
PubChem CID63875991
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Name3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid
SMILESCOC(=O)CCS(=O)(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H21NO7S/c1-19-12(16)5-9-21(17,18)13-6-2-10(3-7-13)20-8-4-11(14)15/h10H,2-9H2,1H3,(H,14,15)
InChIKeyAMPUNWKXGOAAGA-UHFFFAOYSA-N
XLogP-0.17
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid (CID 63875991) is 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid is COC(=O)CCS(=O)(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
The InChIKey is AMPUNWKXGOAAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO7S/c1-19-12(16)5-9-21(17,18)13-6-2-10(3-7-13)20-8-4-11(14)15/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid?
3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid has a molecular weight of 323.37 g/mol, XLogP of -0.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxy-3-oxopropyl)sulfonylpiperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63875991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).