(2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid

C17H23NO4S — CID 129469166

IUPAC(2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid
SMILESC[C@H](C(=O)N1CCC([C@@H]2OCC[C@H]2C(=O)O)CC1)c1cccs1
InChIInChI=1S/C17H23NO4S/c1-11(14-3-2-10-23-14)16(19)18-7-4-12(5-8-18)15-13(17(20)21)6-9-22-15/h2-3,10-13,15H,4-9H2,1H3,(H,20,21)/t11-,13+,15-/m0/s1
InChIKeyBCCDXWODALIOSE-LNSITVRQSA-N
MW337.44 g/mol
LogP2.58
Rot. Bonds4

About (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid

(2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid (PubChem CID 129469166) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid
PubChem CID129469166
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name(2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid
SMILESC[C@H](C(=O)N1CCC([C@@H]2OCC[C@H]2C(=O)O)CC1)c1cccs1
InChIInChI=1S/C17H23NO4S/c1-11(14-3-2-10-23-14)16(19)18-7-4-12(5-8-18)15-13(17(20)21)6-9-22-15/h2-3,10-13,15H,4-9H2,1H3,(H,20,21)/t11-,13+,15-/m0/s1
InChIKeyBCCDXWODALIOSE-LNSITVRQSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid (CID 129469166) is (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid is C[C@H](C(=O)N1CCC([C@@H]2OCC[C@H]2C(=O)O)CC1)c1cccs1.
What is the InChIKey of (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid?
The InChIKey is BCCDXWODALIOSE-LNSITVRQSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-11(14-3-2-10-23-14)16(19)18-7-4-12(5-8-18)15-13(17(20)21)6-9-22-15/h2-3,10-13,15H,4-9H2,1H3,(H,20,21)/t11-,13+,15-/m0/s1.
What are the key properties of (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid?
(2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-4-yl]oxolane-3-carboxylic acid is sourced from PubChem (CID 129469166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).