3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid

C12H13F2NO3 — CID 116874590

IUPAC3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid
SMILESNC(CC(=O)O)C1(c2ccc(F)cc2F)COC1
InChIInChI=1S/C12H13F2NO3/c13-7-1-2-8(9(14)3-7)12(5-18-6-12)10(15)4-11(16)17/h1-3,10H,4-6,15H2,(H,16,17)
InChIKeySGJHHMCERAQCQD-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.03
Rot. Bonds4

About 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid

3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid (PubChem CID 116874590) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid
PubChem CID116874590
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid
SMILESNC(CC(=O)O)C1(c2ccc(F)cc2F)COC1
InChIInChI=1S/C12H13F2NO3/c13-7-1-2-8(9(14)3-7)12(5-18-6-12)10(15)4-11(16)17/h1-3,10H,4-6,15H2,(H,16,17)
InChIKeySGJHHMCERAQCQD-UHFFFAOYSA-N
XLogP1.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,4-difluorophenyl)oxetan-3-yl]methanol
CID 116829723
3-amino-3-[3-(1H-pyrrol-2-yl)oxetan-3-yl]propanoic acid
CID 116874591
3-amino-4-(2,4-difluoroanilino)butanoic acid
CID 115241465
3-[[1-(2,4-difluorophenyl)cyclopentanecarbonyl]amino]butanoic acid
CID 120522765
4-(2,4-difluorophenyl)oxane-4-carboxylic acid
CID 64561177
(2S)-2-(2,4-difluorophenyl)-2-methyloxirane
CID 123185465
1-(2,4-difluorophenyl)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 65016879
1-[3-(2,4-difluorophenyl)oxetan-3-yl]-N-methylmethanamine
CID 116869258
4-[[1-(2,4-difluorophenyl)cyclopropyl]amino]-4-oxobutanoic acid
CID 110481806
3-(2,4-difluorophenyl)sulfonylbutanoic acid
CID 43536511
1-[3-(2,5-difluorophenyl)oxetan-3-yl]cyclopropane-1-carboxylic acid
CID 116874690
(2S)-2-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]propan-1-ol
CID 139793678

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid?
The IUPAC name of 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid (CID 116874590) is 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid is NC(CC(=O)O)C1(c2ccc(F)cc2F)COC1.
What is the InChIKey of 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid?
The InChIKey is SGJHHMCERAQCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-7-1-2-8(9(14)3-7)12(5-18-6-12)10(15)4-11(16)17/h1-3,10H,4-6,15H2,(H,16,17).
What are the key properties of 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid?
3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[3-(2,4-difluorophenyl)oxetan-3-yl]propanoic acid is sourced from PubChem (CID 116874590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).