methyl 3-amino-4,4-difluorobut-2-enoate

C5H7F2NO2 — CID 130897688

IUPACmethyl 3-amino-4,4-difluorobut-2-enoate
SMILESCOC(=O)C=C(N)C(F)F
InChIInChI=1S/C5H7F2NO2/c1-10-4(9)2-3(8)5(6)7/h2,5H,8H2,1H3
InChIKeyHHKHQIVRBXBBMJ-UHFFFAOYSA-N
MW151.11 g/mol
LogP0.27
Rot. Bonds2

About methyl 3-amino-4,4-difluorobut-2-enoate

methyl 3-amino-4,4-difluorobut-2-enoate (PubChem CID 130897688) has the molecular formula C5H7F2NO2 and a molecular weight of 151.11 g/mol. Its IUPAC name is methyl 3-amino-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-4,4-difluorobut-2-enoate
PubChem CID130897688
Molecular FormulaC5H7F2NO2
Molecular Weight151.11 g/mol
Exact Mass151.04
IUPAC Namemethyl 3-amino-4,4-difluorobut-2-enoate
SMILESCOC(=O)C=C(N)C(F)F
InChIInChI=1S/C5H7F2NO2/c1-10-4(9)2-3(8)5(6)7/h2,5H,8H2,1H3
InChIKeyHHKHQIVRBXBBMJ-UHFFFAOYSA-N
XLogP0.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.11
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-3-amino-4-methylhexa-2,5-dienoate
CID 15857172
methyl (Z)-3,4-diamino-4-oxobut-2-enoate
CID 15312014
3-amino-4,4-difluorobut-2-enoic acid
CID 73446986
methyl (E)-3-amino-4-fluorobut-2-enoate
CID 19988854
dimethyl (E)-4-hydroxy-3-methylpent-2-enedioate
CID 91747716
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (E)-3-amino-3-(4-fluorophenyl)prop-2-enoate
CID 67214792
propan-2-yl 3-amino-4-fluorohex-2-enoate
CID 139829368
methyl (E)-4,4-difluoro-3-methylpent-2-enoate
CID 126732531
methyl (E)-4-bromo-3-methoxypent-2-enoate
CID 59977658
methyl (Z)-4-bromo-3-methoxypent-2-enoate
CID 23514441

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4,4-difluorobut-2-enoate?
The IUPAC name of methyl 3-amino-4,4-difluorobut-2-enoate (CID 130897688) is methyl 3-amino-4,4-difluorobut-2-enoate.
What is the SMILES notation for methyl 3-amino-4,4-difluorobut-2-enoate?
The canonical SMILES for methyl 3-amino-4,4-difluorobut-2-enoate is COC(=O)C=C(N)C(F)F.
What is the InChIKey of methyl 3-amino-4,4-difluorobut-2-enoate?
The InChIKey is HHKHQIVRBXBBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO2/c1-10-4(9)2-3(8)5(6)7/h2,5H,8H2,1H3.
What are the key properties of methyl 3-amino-4,4-difluorobut-2-enoate?
methyl 3-amino-4,4-difluorobut-2-enoate has a molecular weight of 151.11 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4,4-difluorobut-2-enoate is sourced from PubChem (CID 130897688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).