2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid

C13H11NO5 — CID 82302087

IUPAC2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
SMILESCc1noc(-c2ccc3c(c2)OCO3)c1CC(=O)O
InChIInChI=1S/C13H11NO5/c1-7-9(5-12(15)16)13(19-14-7)8-2-3-10-11(4-8)18-6-17-10/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyPTXVPNGQGUZBLI-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.01
Rot. Bonds3

About 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid

2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid (PubChem CID 82302087) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
PubChem CID82302087
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid
SMILESCc1noc(-c2ccc3c(c2)OCO3)c1CC(=O)O
InChIInChI=1S/C13H11NO5/c1-7-9(5-12(15)16)13(19-14-7)8-2-3-10-11(4-8)18-6-17-10/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeyPTXVPNGQGUZBLI-UHFFFAOYSA-N
XLogP2.01
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-amine
CID 82472014
2-[5-(3-fluoro-4-methoxyphenyl)-3-methyl-1,2-oxazol-4-yl]acetic acid
CID 82304034
5-(1,3-benzodioxol-5-yl)-N-(2-methoxyethyl)-3-methyl-1,2-oxazole-4-carboxamide
CID 46093942
2-[1-[4-[4-[4-[4-(1,3-benzodioxol-5-yl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]acetic acid
CID 147176995
5-(1,3-benzodioxol-5-yl)-3-methyl-N-(4-phenylbutyl)-1,2-oxazole-4-carboxamide
CID 46096819
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2S)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767319
5-(1,3-benzodioxol-5-yl)-3-methyl-N-[(2R)-4-phenylbutan-2-yl]-1,2-oxazole-4-carboxamide
CID 92767320
2-[2-(1,3-benzodioxol-5-yl)-4,7-dimethyl-1H-indol-3-yl]acetic acid
CID 3924560
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinolin-3-yl]acetic acid
CID 18073383
3-(1,3-benzodioxol-5-yl)-1,2-oxazole-5-carboxamide
CID 3146119

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid (CID 82302087) is 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid is Cc1noc(-c2ccc3c(c2)OCO3)c1CC(=O)O.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid?
The InChIKey is PTXVPNGQGUZBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-7-9(5-12(15)16)13(19-14-7)8-2-3-10-11(4-8)18-6-17-10/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid?
2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid has a molecular weight of 261.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-yl]acetic acid is sourced from PubChem (CID 82302087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).