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

C11H10FNO3 — CID 115061140

IUPAC2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2cccc(F)c2)=N1
InChIInChI=1S/C11H10FNO3/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyJHNNJNRLVMPRKL-UHFFFAOYSA-N
MW223.20 g/mol
LogP1.25
Rot. Bonds3

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

2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 115061140) has the molecular formula C11H10FNO3 and a molecular weight of 223.20 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID115061140
Molecular FormulaC11H10FNO3
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(Cc2cccc(F)c2)=N1
InChIInChI=1S/C11H10FNO3/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,9H,5-6H2,(H,14,15)
InChIKeyJHNNJNRLVMPRKL-UHFFFAOYSA-N
XLogP1.25
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylic Acid
CID 11218129
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid
CID 22220877
5(4H)-Oxazolone, 4-methyl-2-(phenylmethyl)-
CID 12246765
2-benzyl-5-oxo-4H-oxazole-4-carbaldehyde
CID 408673
2-Benzyl-1,3-oxazol-5(4H)-one
CID 71355620
(4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53377459
methyl (4S)-2-(2,4-difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 53377460
(4S)-2-[2-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53377463
methyl (4R)-2-(4-fluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 10878773
2-(2,6-Difluorophenyl)-4-methoxycarbonyl-2-oxazoline
CID 19424096
Methyl 2-(4-fluorophenyl)-4,5-dihydrooxazole-4-carboxylate
CID 22184737
2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 53993704

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 115061140) is 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)C1COC(Cc2cccc(F)c2)=N1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is JHNNJNRLVMPRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO3/c12-8-3-1-2-7(4-8)5-10-13-9(6-16-10)11(14)15/h1-4,9H,5-6H2,(H,14,15).
What are the key properties of 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 223.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115061140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).