2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C12H13NO4 — CID 115061230

IUPAC2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCOc1ccc(CC2=NC(C(=O)O)CO2)cc1
InChIInChI=1S/C12H13NO4/c1-16-9-4-2-8(3-5-9)6-11-13-10(7-17-11)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyTZNNBHJFLJBJSW-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.12
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid

2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 115061230) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID115061230
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESCOc1ccc(CC2=NC(C(=O)O)CO2)cc1
InChIInChI=1S/C12H13NO4/c1-16-9-4-2-8(3-5-9)6-11-13-10(7-17-11)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyTZNNBHJFLJBJSW-UHFFFAOYSA-N
XLogP1.12
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole
CID 3041214
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-5-carboxylic acid
CID 115065977
[(4R)-2-[(4-methoxyphenyl)methyl]-4-methyl-5H-1,3-oxazol-4-yl]methanol
CID 910157
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
2-(2-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 82369319
4-[[2-(4-methoxyphenyl)acetyl]-methylamino]oxolane-3-carboxylic acid
CID 66238179
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
CID 115065955
2-[2-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 61373629
3-[(4-methoxyphenyl)methyl]-1,2-oxazole-4-carboxylic acid
CID 91211734
4-[(4-methoxyphenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 96598289
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
8-(4-methoxyphenyl)imino-2,3,5,8a-tetrahydropyrano[4,3-b][1,4]oxazine-3-carboxylic acid
CID 123407143

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 115061230) is 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is COc1ccc(CC2=NC(C(=O)O)CO2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is TZNNBHJFLJBJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-9-4-2-8(3-5-9)6-11-13-10(7-17-11)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115061230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).