ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate

C11H19F2NO2 — CID 135037835

IUPACethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate
SMILESC=CCNC(C(C)C)C(F)(F)C(=O)OCC
InChIInChI=1S/C11H19F2NO2/c1-5-7-14-9(8(3)4)11(12,13)10(15)16-6-2/h5,8-9,14H,1,6-7H2,2-4H3
InChIKeyKRZRDXOMGKVVGL-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.99
Rot. Bonds7

About ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate

ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate (PubChem CID 135037835) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate
PubChem CID135037835
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Nameethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate
SMILESC=CCNC(C(C)C)C(F)(F)C(=O)OCC
InChIInChI=1S/C11H19F2NO2/c1-5-7-14-9(8(3)4)11(12,13)10(15)16-6-2/h5,8-9,14H,1,6-7H2,2-4H3
InChIKeyKRZRDXOMGKVVGL-UHFFFAOYSA-N
XLogP1.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2,2-difluoro-4-methylpentanoate
CID 165438541
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
ethyl 4-amino-2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 14503329
ethyl 2,2-difluoro-3-hydroxy-6-methylheptanoate
CID 154300187
ethyl (2S,3R,4S)-4-hydroxy-3-methyl-2-(prop-2-enylamino)pentanoate
CID 11275944
ethyl 4,4-dimethyl-2-(prop-2-enylamino)pentanoate
CID 62951544
ethyl 2,2,2-trifluoroacetate;methane;prop-2-en-1-amine;2,2,2-trifluoro-N-prop-2-enylacetamide
CID 157477078
ethyl 3-amino-3-cyclopropyl-2,2-difluoropropanoate;hydrochloride
CID 119032090
ethyl 3-ethyl-2-(prop-2-enylamino)pentanoate
CID 62354098
1-O-ethyl 4-O-prop-2-enyl 2,2,3,3-tetramethylbutanedioate
CID 59122625
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetate
CID 60811246

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate?
The IUPAC name of ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate (CID 135037835) is ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate is C=CCNC(C(C)C)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate?
The InChIKey is KRZRDXOMGKVVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-5-7-14-9(8(3)4)11(12,13)10(15)16-6-2/h5,8-9,14H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate?
ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate has a molecular weight of 235.27 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-methyl-3-(prop-2-enylamino)pentanoate is sourced from PubChem (CID 135037835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).