2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid

C12H13NO3 — CID 115061146

IUPAC2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
SMILESO=C(O)CC1COC(Cc2ccccc2)=N1
InChIInChI=1S/C12H13NO3/c14-12(15)7-10-8-16-11(13-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)
InChIKeyYXVMLQLPVFQVTN-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.50
Rot. Bonds4

About 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid

2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid (PubChem CID 115061146) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
PubChem CID115061146
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid
SMILESO=C(O)CC1COC(Cc2ccccc2)=N1
InChIInChI=1S/C12H13NO3/c14-12(15)7-10-8-16-11(13-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)
InChIKeyYXVMLQLPVFQVTN-UHFFFAOYSA-N
XLogP1.50
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3-bromophenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
CID 115061150
2-[2-[(2-hydroxyphenyl)methyl]-4,5-dihydro-1,3-oxazol-4-yl]acetic acid
CID 115061194
2-benzyl-4-butyl-4,5-dihydro-1,3-oxazole
CID 159605678
3-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)propan-1-amine
CID 115061130
(4S)-4-benzyl-2-[[3,5-bis[[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-2,4,6-trimethylphenyl]methyl]-4,5-dihydro-1,3-oxazole
CID 101074951
2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 115062239
2-[4-[(4-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
CID 115062245
2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115061230
4-ethyl-2-[(4-methoxyphenyl)methyl]-4,5-dihydro-1,3-oxazole
CID 3041214
2-benzyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
CID 115060838
3-(2-propyl-4,5-dihydro-1,3-oxazol-4-yl)propanoic acid
CID 115061110
(4S)-4-benzyl-2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-4,5-dihydro-1,3-oxazole
CID 697622

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid?
The IUPAC name of 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid (CID 115061146) is 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid?
The canonical SMILES for 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid is O=C(O)CC1COC(Cc2ccccc2)=N1.
What is the InChIKey of 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid?
The InChIKey is YXVMLQLPVFQVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(15)7-10-8-16-11(13-10)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15).
What are the key properties of 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid?
2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-4,5-dihydro-1,3-oxazol-4-yl)acetic acid is sourced from PubChem (CID 115061146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).