5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid

C15H15ClN2O5 — CID 163306699

IUPAC5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(N2CC[C@H](O)[C@H](O)C2)noc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O5/c16-9-3-1-8(2-4-9)13-12(15(21)22)14(17-23-13)18-6-5-10(19)11(20)7-18/h1-4,10-11,19-20H,5-7H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyOGZZMOQIBYLYKK-WDEREUQCSA-N
MW338.75 g/mol
LogP1.63
Rot. Bonds3

About 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid

5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 163306699) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID163306699
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(N2CC[C@H](O)[C@H](O)C2)noc1-c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O5/c16-9-3-1-8(2-4-9)13-12(15(21)22)14(17-23-13)18-6-5-10(19)11(20)7-18/h1-4,10-11,19-20H,5-7H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyOGZZMOQIBYLYKK-WDEREUQCSA-N
XLogP1.63
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-chlorophenyl)-3-morpholin-4-yl-1,2-oxazole-4-carboxylic acid
CID 163314828
3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 171316593
5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid
CID 137337650
5-(4-chlorophenyl)-3-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163305182
3-(2-cyclopropylmorpholin-4-yl)-5-(4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135088728
5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 135103154
5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163309584
3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135095916
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-(4-cyclopentyl-3-oxopiperazin-1-yl)-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 163307039
3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 163316915
3-(3-aminopropylamino)-5-(4-chlorophenyl)-1,2-oxazole-4-carboxylic acid
CID 163314238

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid (CID 163306699) is 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(N2CC[C@H](O)[C@H](O)C2)noc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is OGZZMOQIBYLYKK-WDEREUQCSA-N. The full InChI is InChI=1S/C15H15ClN2O5/c16-9-3-1-8(2-4-9)13-12(15(21)22)14(17-23-13)18-6-5-10(19)11(20)7-18/h1-4,10-11,19-20H,5-7H2,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid?
5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 338.75 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 163306699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).