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

C12H22N2O6S — CID 43362362

IUPAC3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid
SMILESCCOC(=O)C1CCN(S(=O)(=O)NC(C)CC(=O)O)CC1
InChIInChI=1S/C12H22N2O6S/c1-3-20-12(17)10-4-6-14(7-5-10)21(18,19)13-9(2)8-11(15)16/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyIIOPNJFOOBAFAH-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.04
Rot. Bonds7

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

3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid (PubChem CID 43362362) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid
PubChem CID43362362
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid
SMILESCCOC(=O)C1CCN(S(=O)(=O)NC(C)CC(=O)O)CC1
InChIInChI=1S/C12H22N2O6S/c1-3-20-12(17)10-4-6-14(7-5-10)21(18,19)13-9(2)8-11(15)16/h9-10,13H,3-8H2,1-2H3,(H,15,16)
InChIKeyIIOPNJFOOBAFAH-UHFFFAOYSA-N
XLogP-0.04
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

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Related Compounds

ethyl 1-(propan-2-ylsulfamoyl)piperidine-4-carboxylate
CID 60731767
ethyl 1-(2-aminopropylsulfamoyl)piperidine-4-carboxylate
CID 63731077
(2S)-3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935936
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 1-(1-aminopropan-2-ylsulfamoyl)piperidine-3-carboxylate
CID 63730934
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-4-carboxylate
CID 43502025
ethyl 1-[[(3S)-piperidin-3-yl]sulfamoyl]piperidine-4-carboxylate
CID 104982617
ethyl 1-[(1-hydroxycyclobutyl)methylsulfamoyl]piperidine-4-carboxylate
CID 115753944
ethyl 1-[(1-aminocyclobutyl)methylsulfamoyl]piperidine-4-carboxylate
CID 103352876
ethyl 1-[2-(2-hydroxyethoxy)ethylsulfamoyl]piperidine-4-carboxylate
CID 62498446
ethyl 1-(4-aminopiperidin-1-yl)sulfonylpiperidine-4-carboxylate;hydrochloride
CID 177052799
ethyl 1-(diethylsulfamoyl)piperidine-4-carboxylate
CID 43409802

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid (CID 43362362) is 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid is CCOC(=O)C1CCN(S(=O)(=O)NC(C)CC(=O)O)CC1.
What is the InChIKey of 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid?
The InChIKey is IIOPNJFOOBAFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-3-20-12(17)10-4-6-14(7-5-10)21(18,19)13-9(2)8-11(15)16/h9-10,13H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid?
3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonylpiperidin-1-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 43362362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).