4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid

C12H22N2O6S — CID 43362310

IUPAC4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid
SMILESCCOC(=O)C1CCCN(S(=O)(=O)NCCCC(=O)O)C1
InChIInChI=1S/C12H22N2O6S/c1-2-20-12(17)10-5-4-8-14(9-10)21(18,19)13-7-3-6-11(15)16/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyMPMZBTGRJWOLNF-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.04
Rot. Bonds8

About 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid

4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid (PubChem CID 43362310) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid
PubChem CID43362310
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid
SMILESCCOC(=O)C1CCCN(S(=O)(=O)NCCCC(=O)O)C1
InChIInChI=1S/C12H22N2O6S/c1-2-20-12(17)10-5-4-8-14(9-10)21(18,19)13-7-3-6-11(15)16/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyMPMZBTGRJWOLNF-UHFFFAOYSA-N
XLogP-0.04
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
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 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid (CID 43362310) is 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid is CCOC(=O)C1CCCN(S(=O)(=O)NCCCC(=O)O)C1.
What is the InChIKey of 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid?
The InChIKey is MPMZBTGRJWOLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-2-20-12(17)10-5-4-8-14(9-10)21(18,19)13-7-3-6-11(15)16/h10,13H,2-9H2,1H3,(H,15,16).
What are the key properties of 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid?
4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43362310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).