3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid

C12H22N2O6S — CID 60951236

IUPAC3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCC(C(=O)NCCCO)CC1
InChIInChI=1S/C12H22N2O6S/c15-8-1-5-13-12(18)10-2-6-14(7-3-10)21(19,20)9-4-11(16)17/h10,15H,1-9H2,(H,13,18)(H,16,17)
InChIKeyUGKFWKXKCROSDW-UHFFFAOYSA-N
MW322.38 g/mol
LogP-1.00
Rot. Bonds8

About 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid

3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid (PubChem CID 60951236) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid
PubChem CID60951236
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCC(C(=O)NCCCO)CC1
InChIInChI=1S/C12H22N2O6S/c15-8-1-5-13-12(18)10-2-6-14(7-3-10)21(19,20)9-4-11(16)17/h10,15H,1-9H2,(H,13,18)(H,16,17)
InChIKeyUGKFWKXKCROSDW-UHFFFAOYSA-N
XLogP-1.00
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid (CID 60951236) is 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid is O=C(O)CCS(=O)(=O)N1CCC(C(=O)NCCCO)CC1.
What is the InChIKey of 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid?
The InChIKey is UGKFWKXKCROSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c15-8-1-5-13-12(18)10-2-6-14(7-3-10)21(19,20)9-4-11(16)17/h10,15H,1-9H2,(H,13,18)(H,16,17).
What are the key properties of 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid?
3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid has a molecular weight of 322.38 g/mol, XLogP of -1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 60951236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).