(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C13H15NO6 — CID 29078762

IUPAC(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C2=NO[C@H](C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C13H15NO6/c1-17-9-4-7(5-10(18-2)12(9)19-3)8-6-11(13(15)16)20-14-8/h4-5,11H,6H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyGKTAYBRIPSZOSH-NSHDSACASA-N
MW281.26 g/mol
LogP1.29
Rot. Bonds5

About (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 29078762) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID29078762
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESCOc1cc(C2=NO[C@H](C(=O)O)C2)cc(OC)c1OC
InChIInChI=1S/C13H15NO6/c1-17-9-4-7(5-10(18-2)12(9)19-3)8-6-11(13(15)16)20-14-8/h4-5,11H,6H2,1-3H3,(H,15,16)/t11-/m0/s1
InChIKeyGKTAYBRIPSZOSH-NSHDSACASA-N
XLogP1.29
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,5-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43150140
(5S)-N-tert-butyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26818710
(5S)-N-benzyl-N-methyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503951
3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 65096147
(5S)-N-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503947
N-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3237190
3-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863022
3-(2-methoxynaphthalen-1-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 43380341
2-[2-methoxy-5-[3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenoxy]acetic acid
CID 118296960
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 3158063
(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 7259902

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 29078762) is (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is COc1cc(C2=NO[C@H](C(=O)O)C2)cc(OC)c1OC.
What is the InChIKey of (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is GKTAYBRIPSZOSH-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO6/c1-17-9-4-7(5-10(18-2)12(9)19-3)8-6-11(13(15)16)20-14-8/h4-5,11H,6H2,1-3H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
(5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 29078762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).