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

C12H13NO4 — CID 115061684

IUPAC5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESCOc1cccc(CC2CN=C(C(=O)O)O2)c1
InChIInChI=1S/C12H13NO4/c1-16-9-4-2-3-8(5-9)6-10-7-13-11(17-10)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyQZHGKRDQZZIIQV-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.12
Rot. Bonds4

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

5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (PubChem CID 115061684) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
PubChem CID115061684
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid
SMILESCOc1cccc(CC2CN=C(C(=O)O)O2)c1
InChIInChI=1S/C12H13NO4/c1-16-9-4-2-3-8(5-9)6-10-7-13-11(17-10)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyQZHGKRDQZZIIQV-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

2-[2-[(3-methoxyphenyl)methyl]morpholin-4-yl]acetic acid
CID 102604207
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780
[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]-pyridin-4-ylmethanone
CID 124999842
1-[2-[(3-methoxyphenyl)methyl]morpholin-4-yl]-2-methylsulfanylethanone
CID 45248287
(3S,4S)-3,4-bis[(3-methoxyphenyl)methyl]oxolane
CID 10267530
[(2S)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]-(2-methylpyrazol-3-yl)methanone
CID 25457567
3,3,3-trifluoro-1-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]propan-1-one
CID 42189451
[2-(dimethylamino)phenyl]-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]methanone
CID 25283547
(3-chlorothiophen-2-yl)-[(2S)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]methanone
CID 26322636
(3,4-dimethylphenyl)-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]methanone
CID 42344181
(4-fluorophenyl)-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]methanone
CID 124942356

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid (CID 115061684) is 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is COc1cccc(CC2CN=C(C(=O)O)O2)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
The InChIKey is QZHGKRDQZZIIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-9-4-2-3-8(5-9)6-10-7-13-11(17-10)12(14)15/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid?
5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-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 5-[(3-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 115061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).