2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid

C11H11NO3 — CID 115060838

IUPAC2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)C1CN=C(Cc2ccccc2)O1
InChIInChI=1S/C11H11NO3/c13-11(14)9-7-12-10(15-9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
InChIKeyMVKVUHDVWNFXDY-UHFFFAOYSA-N
MW205.21 g/mol
LogP1.11
Rot. Bonds3

About 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid

2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid (PubChem CID 115060838) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
PubChem CID115060838
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)C1CN=C(Cc2ccccc2)O1
InChIInChI=1S/C11H11NO3/c13-11(14)9-7-12-10(15-9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)
InChIKeyMVKVUHDVWNFXDY-UHFFFAOYSA-N
XLogP1.11
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060840
2-(2,2-dimethylpropyl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060806
2-(1-hydroxynaphthalen-2-yl)-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 135871162
2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
CID 115061146
3-[2-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060897
6-benzyl-2,5-dihydropyridine-5-carboxylic acid
CID 91372221
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
5-(3-benzyl-1,2,4-oxadiazol-5-yl)oxolane-2-carboxylic acid
CID 102689825
2-benzyl-4,5-dihydro-1H-imidazole-5-carboxylic acid;1,4-dihydroquinazoline
CID 67892264
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
phenyl(113C)methylbenzene
CID 11194569
2-[5-[(2-methylphenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 115061719

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid (CID 115060838) is 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid is O=C(O)C1CN=C(Cc2ccccc2)O1.
What is the InChIKey of 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The InChIKey is MVKVUHDVWNFXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c13-11(14)9-7-12-10(15-9)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14).
What are the key properties of 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid has a molecular weight of 205.21 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 115060838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).