2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid

C12H19NO5S — CID 43237363

IUPAC2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOC(=O)C1CCN(C(=O)CSC(C)C(=O)O)CC1
InChIInChI=1S/C12H19NO5S/c1-8(11(15)16)19-7-10(14)13-5-3-9(4-6-13)12(17)18-2/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyFRTCFJTUSUTNNP-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.60
Rot. Bonds5

About 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237363) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237363
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCOC(=O)C1CCN(C(=O)CSC(C)C(=O)O)CC1
InChIInChI=1S/C12H19NO5S/c1-8(11(15)16)19-7-10(14)13-5-3-9(4-6-13)12(17)18-2/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyFRTCFJTUSUTNNP-UHFFFAOYSA-N
XLogP0.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid (CID 43237363) is 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid is COC(=O)C1CCN(C(=O)CSC(C)C(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is FRTCFJTUSUTNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-8(11(15)16)19-7-10(14)13-5-3-9(4-6-13)12(17)18-2/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 289.35 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).