4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid

C12H22N2O6S — CID 43173183

IUPAC4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)C1CCN(S(=O)(=O)N(C)CCCC(=O)O)CC1
InChIInChI=1S/C12H22N2O6S/c1-13(7-3-4-11(15)16)21(18,19)14-8-5-10(6-9-14)12(17)20-2/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyCUQOXCWXCJPPHR-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.09
Rot. Bonds7

About 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid

4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid (PubChem CID 43173183) has the molecular formula C12H22N2O6S and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid
PubChem CID43173183
Molecular FormulaC12H22N2O6S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)C1CCN(S(=O)(=O)N(C)CCCC(=O)O)CC1
InChIInChI=1S/C12H22N2O6S/c1-13(7-3-4-11(15)16)21(18,19)14-8-5-10(6-9-14)12(17)20-2/h10H,3-9H2,1-2H3,(H,15,16)
InChIKeyCUQOXCWXCJPPHR-UHFFFAOYSA-N
XLogP-0.09
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid (CID 43173183) is 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid is COC(=O)C1CCN(S(=O)(=O)N(C)CCCC(=O)O)CC1.
What is the InChIKey of 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid?
The InChIKey is CUQOXCWXCJPPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O6S/c1-13(7-3-4-11(15)16)21(18,19)14-8-5-10(6-9-14)12(17)20-2/h10H,3-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid?
4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid has a molecular weight of 322.38 g/mol, XLogP of -0.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxycarbonylpiperidin-1-yl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43173183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).