3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid

C16H16ClNO5 — CID 125383825

IUPAC3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1[C@@H](O[C@H]1CCCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO5/c17-11-6-4-10(5-7-11)15(23-13-3-1-2-8-21-13)14-12(16(19)20)9-22-18-14/h4-7,9,13,15H,1-3,8H2,(H,19,20)/t13-,15-/m0/s1
InChIKeyHNBPPTQZNNGEFD-ZFWWWQNUSA-N
MW337.76 g/mol
LogP3.66
Rot. Bonds5

About 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid

3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 125383825) has the molecular formula C16H16ClNO5 and a molecular weight of 337.76 g/mol. Its IUPAC name is 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID125383825
Molecular FormulaC16H16ClNO5
Molecular Weight337.76 g/mol
Exact Mass337.07
IUPAC Name3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1[C@@H](O[C@H]1CCCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO5/c17-11-6-4-10(5-7-11)15(23-13-3-1-2-8-21-13)14-12(16(19)20)9-22-18-14/h4-7,9,13,15H,1-3,8H2,(H,19,20)/t13-,15-/m0/s1
InChIKeyHNBPPTQZNNGEFD-ZFWWWQNUSA-N
XLogP3.66
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid
CID 125377285
3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid
CID 129319621
3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
CID 125354948
3-(4-chlorophenyl)-3-(oxan-2-yloxy)propane-1-sulfonic acid
CID 91360469
4-chloro-N-(oxan-2-yloxy)benzamide
CID 51103118
4-(oxan-2-yloxy)benzoic acid
CID 11183645
5-chloro-3-[(S)-(3-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2,4-thiadiazole
CID 129386091
2-(4-chlorobenzoyl)-N-[(2S)-oxan-2-yl]oxybenzamide
CID 52828045
6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid
CID 21474289
1-(2,5-difluorophenyl)-2-[(2R)-oxan-2-yl]oxypropan-1-one
CID 118421064
1-(2,5-difluorophenyl)-2-(oxan-2-yloxy)propan-1-one
CID 16662814
2-[(4-chlorophenyl)methoxy]oxolane
CID 102105550

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid (CID 125383825) is 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1conc1[C@@H](O[C@H]1CCCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is HNBPPTQZNNGEFD-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H16ClNO5/c17-11-6-4-10(5-7-11)15(23-13-3-1-2-8-21-13)14-12(16(19)20)9-22-18-14/h4-7,9,13,15H,1-3,8H2,(H,19,20)/t13-,15-/m0/s1.
What are the key properties of 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid?
3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 337.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 125383825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).