4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid

C12H21NO6S — CID 43104083

IUPAC4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
SMILESCCOC(=O)C1CCCN(S(=O)(=O)CCCC(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-2-19-12(16)10-5-3-7-13(9-10)20(17,18)8-4-6-11(14)15/h10H,2-9H2,1H3,(H,14,15)
InChIKeyMXWQREYOLMEXTC-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.46
Rot. Bonds7

About 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid

4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid (PubChem CID 43104083) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
PubChem CID43104083
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
SMILESCCOC(=O)C1CCCN(S(=O)(=O)CCCC(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-2-19-12(16)10-5-3-7-13(9-10)20(17,18)8-4-6-11(14)15/h10H,2-9H2,1H3,(H,14,15)
InChIKeyMXWQREYOLMEXTC-UHFFFAOYSA-N
XLogP0.46
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
CID 81308490
ethyl (3S)-1-(methylsulfonylmethylsulfonyl)piperidine-3-carboxylate
CID 82843374
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
4-(3-hydroxypiperidin-1-yl)sulfonylbutanoic acid
CID 43503064
2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid
CID 43173165
ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
CID 115536187
ethyl 1-[1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 43885626
ethyl 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 28632742
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
CID 110756011
ethyl 1-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 79031630
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
CID 115536328
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The IUPAC name of 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid (CID 43104083) is 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid.
What is the SMILES notation for 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The canonical SMILES for 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid is CCOC(=O)C1CCCN(S(=O)(=O)CCCC(=O)O)C1.
What is the InChIKey of 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
The InChIKey is MXWQREYOLMEXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-2-19-12(16)10-5-3-7-13(9-10)20(17,18)8-4-6-11(14)15/h10H,2-9H2,1H3,(H,14,15).
What are the key properties of 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid?
4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid has a molecular weight of 307.37 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid is sourced from PubChem (CID 43104083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).