Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate

C13H13F2NO4 — CID 76653882

IUPACmethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)but-2-enoate
SMILESCOC(=O)C(=CC(F)F)NC(=O)OCC1=CC=CC=C1
InChIInChI=1S/C13H13F2NO4/c1-19-12(17)10(7-11(14)15)16-13(18)20-8-9-5-3-2-4-6-9/h2-7,11H,8H2,1H3,(H,16,18)
InChIKeyCZAYNFRYHSOFAA-UHFFFAOYSA-N
MW285.24 g/mol
LogP2.50
Rot. Bonds7

About Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate

Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate (PubChem CID 76653882) has the molecular formula C13H13F2NO4 and a molecular weight of 285.24 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)but-2-enoate.

Molecular Properties

Compound NameMethyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate
PubChem CID76653882
Molecular FormulaC13H13F2NO4
Molecular Weight285.24 g/mol
Exact Mass285.08
IUPAC Namemethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)but-2-enoate
SMILESCOC(=O)C(=CC(F)F)NC(=O)OCC1=CC=CC=C1
InChIInChI=1S/C13H13F2NO4/c1-19-12(17)10(7-11(14)15)16-13(18)20-8-9-5-3-2-4-6-9/h2-7,11H,8H2,1H3,(H,16,18)
InChIKeyCZAYNFRYHSOFAA-UHFFFAOYSA-N
XLogP2.50
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity365

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (2Z)-2-(acetylamino)-3-(4-fluorophenyl)acrylate
CID 5286664
(4-fluorophenyl)methyl (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284814
Propionic acid, 2-benzyloxycarbonylamino-3,3,3-trifluoro-2-hydroxy-, methyl ester
CID 3237406
(Z)-5-(benzyloxy)-4-(((benzyloxy)carbonyl)amino)-5-oxopent-3-enoic acid
CID 1565864
2-Propenoic acid, 2-(acetylamino)-3-phenyl-, phenylmethyl ester, (2Z)-
CID 7284810
methyl N-benzyloxycarbonylglycinate
CID 71033
Benzyl 2-(bis((tert-butoxy)carbonyl)amino)prop-2-enoate
CID 86812199
3-(Trifluoromethyl)benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445207
2-Benzyloxycarbonylamino-pent-2-enedioic acid 1-benzyl ester
CID 6242086
4-Fluorobenzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445215
Benzyl 6-oxo-1,6-dihydropyridine-2-carboxylate
CID 44445204
6-Oxo-1,6-dihydro-pyridine-2-carboxylic acid 4-methyl-benzyl ester
CID 44445206

Frequently Asked Questions

What is the IUPAC name of Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate?
The IUPAC name of Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate (CID 76653882) is methyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)but-2-enoate.
What is the SMILES notation for Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate?
The canonical SMILES for Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate is COC(=O)C(=CC(F)F)NC(=O)OCC1=CC=CC=C1.
What is the InChIKey of Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate?
The InChIKey is CZAYNFRYHSOFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-19-12(17)10(7-11(14)15)16-13(18)20-8-9-5-3-2-4-6-9/h2-7,11H,8H2,1H3,(H,16,18).
What are the key properties of Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate?
Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate has a molecular weight of 285.24 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate is sourced from PubChem (CID 76653882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).