3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid

C12H13F2NO4 — CID 10730937

IUPAC3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(NC(=O)OCc1ccccc1)(C(=O)O)C(F)F
InChIInChI=1S/C12H13F2NO4/c1-12(9(13)14,10(16)17)15-11(18)19-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyGDEXJIVHTUQTQA-UHFFFAOYSA-N
MW273.23 g/mol
LogP2.02
Rot. Bonds5

About 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid

3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10730937) has the molecular formula C12H13F2NO4 and a molecular weight of 273.23 g/mol. Its IUPAC name is 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID10730937
Molecular FormulaC12H13F2NO4
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(NC(=O)OCc1ccccc1)(C(=O)O)C(F)F
InChIInChI=1S/C12H13F2NO4/c1-12(9(13)14,10(16)17)15-11(18)19-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,18)(H,16,17)
InChIKeyGDEXJIVHTUQTQA-UHFFFAOYSA-N
XLogP2.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10730937) is 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid is CC(NC(=O)OCc1ccccc1)(C(=O)O)C(F)F.
What is the InChIKey of 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is GDEXJIVHTUQTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4/c1-12(9(13)14,10(16)17)15-11(18)19-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid?
3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 273.23 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10730937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).