2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid

C11H20N2O6S — CID 43173165

IUPAC2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid
SMILESCCOC(=O)C1CCCN(S(=O)(=O)N(C)CC(=O)O)C1
InChIInChI=1S/C11H20N2O6S/c1-3-19-11(16)9-5-4-6-13(7-9)20(17,18)12(2)8-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyAVFBXRNNFZQONJ-UHFFFAOYSA-N
MW308.36 g/mol
LogP-0.48
Rot. Bonds6

About 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid

2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid (PubChem CID 43173165) has the molecular formula C11H20N2O6S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid
PubChem CID43173165
Molecular FormulaC11H20N2O6S
Molecular Weight308.36 g/mol
Exact Mass308.10
IUPAC Name2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid
SMILESCCOC(=O)C1CCCN(S(=O)(=O)N(C)CC(=O)O)C1
InChIInChI=1S/C11H20N2O6S/c1-3-19-11(16)9-5-4-6-13(7-9)20(17,18)12(2)8-10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyAVFBXRNNFZQONJ-UHFFFAOYSA-N
XLogP-0.48
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[azetidin-3-yl(methyl)sulfamoyl]piperidine-3-carboxylate
CID 66186180
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
ethyl (3S)-1-[(2-bromophenyl)methyl-methylsulfamoyl]piperidine-3-carboxylate
CID 51939551
ethyl 1-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpiperidine-3-carboxylate
CID 79031630
4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 43104083
ethyl (3S)-1-tert-butylsulfonylpiperidine-3-carboxylate
CID 115536187
ethyl (3S)-1-(methylsulfonylmethylsulfonyl)piperidine-3-carboxylate
CID 82843374
ethyl (3R)-1-[methyl-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]sulfamoyl]piperidine-3-carboxylate
CID 124816113
ethyl 1-(2-hydroxyethylsulfamoyl)piperidine-3-carboxylate
CID 43502024
ethyl (3R)-1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 81308957
2-[(3-ethoxycarbonylpiperidine-1-carbonyl)-ethylamino]acetic acid
CID 61188372
ethyl 1-[2-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]piperidine-3-carboxylate
CID 43811209

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid (CID 43173165) is 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid is CCOC(=O)C1CCCN(S(=O)(=O)N(C)CC(=O)O)C1.
What is the InChIKey of 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid?
The InChIKey is AVFBXRNNFZQONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O6S/c1-3-19-11(16)9-5-4-6-13(7-9)20(17,18)12(2)8-10(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid?
2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid has a molecular weight of 308.36 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 43173165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).