3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid

C18H21N3O5 — CID 26742586

IUPAC3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)O)on1)Nc1cccc(O)c1
InChIInChI=1S/C18H21N3O5/c22-15-3-1-2-13(8-15)20-17(23)7-11-4-5-19-10-12(11)6-14-9-16(18(24)25)26-21-14/h1-3,8-9,11-12,19,22H,4-7,10H2,(H,20,23)(H,24,25)/t11-,12-/m0/s1
InChIKeyHDFGXWGHHULNCA-RYUDHWBXSA-N
MW359.38 g/mol
LogP1.88
Rot. Bonds6

About 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid

3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 26742586) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid
PubChem CID26742586
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)O)on1)Nc1cccc(O)c1
InChIInChI=1S/C18H21N3O5/c22-15-3-1-2-13(8-15)20-17(23)7-11-4-5-19-10-12(11)6-14-9-16(18(24)25)26-21-14/h1-3,8-9,11-12,19,22H,4-7,10H2,(H,20,23)(H,24,25)/t11-,12-/m0/s1
InChIKeyHDFGXWGHHULNCA-RYUDHWBXSA-N
XLogP1.88
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid (CID 26742586) is 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid is O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(C(=O)O)on1)Nc1cccc(O)c1.
What is the InChIKey of 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is HDFGXWGHHULNCA-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-15-3-1-2-13(8-15)20-17(23)7-11-4-5-19-10-12(11)6-14-9-16(18(24)25)26-21-14/h1-3,8-9,11-12,19,22H,4-7,10H2,(H,20,23)(H,24,25)/t11-,12-/m0/s1.
What are the key properties of 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid?
3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-4-[2-(3-hydroxyanilino)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 26742586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).