3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid

C17H13F2NO4 — CID 90749253

IUPAC3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid
SMILESO=C(O)CC(=NC(=O)OCc1ccccc1)c1cc(F)ccc1F
InChIInChI=1S/C17H13F2NO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22)
InChIKeyUCTDTIWMKHGVAV-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.57
Rot. Bonds5

About 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid

3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid (PubChem CID 90749253) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid
PubChem CID90749253
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid
SMILESO=C(O)CC(=NC(=O)OCc1ccccc1)c1cc(F)ccc1F
InChIInChI=1S/C17H13F2NO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22)
InChIKeyUCTDTIWMKHGVAV-UHFFFAOYSA-N
XLogP3.57
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl 2-fluoro-3-phenylazirine-2-carboxylate
CID 146169172
Benzyl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
CID 73432743
benzyl (2Z)-4-(4-fluorophenyl)-2-hydroxyiminobutanoate
CID 88081573
Methyl 3-(2,6-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 90796668
Methyl 5,5,5-trifluoro-2-phenylmethoxycarbonyliminopentanoate
CID 90943880
Methyl 6,6,6-trifluoro-2-phenylmethoxycarbonyliminohexanoate
CID 91121756
methyl 3-[(3R,4S)-3,4-difluorocyclopentyl]-2-phenylmethoxycarbonyliminopropanoate
CID 91268959
Methyl 3-(3,5-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91330017
Methyl 3-(4-fluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91342176
Methyl 3-(2-fluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91538587
Methyl 3-(2,5-difluorophenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91539795
Methyl 4-(2-fluoro-3-hydroxyphenyl)-3-phenylmethoxycarbonyliminobutanoate
CID 123316954

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid?
The IUPAC name of 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid (CID 90749253) is 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid.
What is the SMILES notation for 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid?
The canonical SMILES for 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid is O=C(O)CC(=NC(=O)OCc1ccccc1)c1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid?
The InChIKey is UCTDTIWMKHGVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,21,22).
What are the key properties of 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid?
3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid has a molecular weight of 333.29 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-3-phenylmethoxycarbonyliminopropanoic acid is sourced from PubChem (CID 90749253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).