methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate

C13H15F2NO4 — CID 10732009

IUPACmethyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(C)(NC(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C13H15F2NO4/c1-13(10(14)15,11(17)19-2)16-12(18)20-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,18)
InChIKeyAJZONVQTVZOEPD-UHFFFAOYSA-N
MW287.26 g/mol
LogP2.11
Rot. Bonds5

About methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate

methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10732009) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10732009
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Namemethyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(C)(NC(=O)OCc1ccccc1)C(F)F
InChIInChI=1S/C13H15F2NO4/c1-13(10(14)15,11(17)19-2)16-12(18)20-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,18)
InChIKeyAJZONVQTVZOEPD-UHFFFAOYSA-N
XLogP2.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate (CID 10732009) is methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(C)(NC(=O)OCc1ccccc1)C(F)F.
What is the InChIKey of methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is AJZONVQTVZOEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-13(10(14)15,11(17)19-2)16-12(18)20-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,16,18).
What are the key properties of methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 287.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10732009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).