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

C16H16N2O7 — CID 125354948

IUPAC3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1[C@@H](O[C@@H]1CCCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O7/c19-16(20)12-9-24-17-14(12)15(25-13-3-1-2-8-23-13)10-4-6-11(7-5-10)18(21)22/h4-7,9,13,15H,1-3,8H2,(H,19,20)/t13-,15+/m1/s1
InChIKeyFMMFUXMCEPVODC-HIFRSBDPSA-N
MW348.31 g/mol
LogP2.91
Rot. Bonds6

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

3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 125354948) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID125354948
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1[C@@H](O[C@@H]1CCCCO1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O7/c19-16(20)12-9-24-17-14(12)15(25-13-3-1-2-8-23-13)10-4-6-11(7-5-10)18(21)22/h4-7,9,13,15H,1-3,8H2,(H,19,20)/t13-,15+/m1/s1
InChIKeyFMMFUXMCEPVODC-HIFRSBDPSA-N
XLogP2.91
TPSA124.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
CID 125383825
(2R)-2-(4-nitrophenoxy)oxane
CID 101172898
4-nitrobenzoic acid;(1S,6S)-7-oxabicyclo[4.1.0]heptane
CID 21049442
1-(2-hydroxyethyl)-2-[(4-nitrophenyl)-(oxan-2-yloxy)methyl]-3-phenylmethoxypyridin-4-one
CID 21474404
methyl 3-[(S)-hydroxy-(4-nitrophenyl)methyl]-1,2-oxazole-4-carboxylate
CID 125386866
[(1S)-1-[(2S,3S)-3-[(1R)-1-(oxan-2-yloxy)ethyl]-4-oxoazetidin-2-yl]ethyl] 4-nitrobenzoate
CID 102268769
2-cyclopentyl-2-(4-nitrophenyl)acetic acid
CID 67078544
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-[4-[(Z)-1-(4-nitrophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-en-2-yl]phenoxy]oxane
CID 11526597

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid (CID 125354948) is 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1conc1[C@@H](O[C@@H]1CCCCO1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is FMMFUXMCEPVODC-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H16N2O7/c19-16(20)12-9-24-17-14(12)15(25-13-3-1-2-8-23-13)10-4-6-11(7-5-10)18(21)22/h4-7,9,13,15H,1-3,8H2,(H,19,20)/t13-,15+/m1/s1.
What are the key properties of 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid?
3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 348.31 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 125354948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).