methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate

C10H16F3NO2 — CID 15239151

IUPACmethyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate
SMILESCOC(=O)C(NCCC(F)=C(F)F)C(C)C
InChIInChI=1S/C10H16F3NO2/c1-6(2)8(10(15)16-3)14-5-4-7(11)9(12)13/h6,8,14H,4-5H2,1-3H3
InChIKeyTUSBIGABNIDJCN-UHFFFAOYSA-N
MW239.24 g/mol
LogP2.24
Rot. Bonds6

About methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate

methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate (PubChem CID 15239151) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate
PubChem CID15239151
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Namemethyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate
SMILESCOC(=O)C(NCCC(F)=C(F)F)C(C)C
InChIInChI=1S/C10H16F3NO2/c1-6(2)8(10(15)16-3)14-5-4-7(11)9(12)13/h6,8,14H,4-5H2,1-3H3
InChIKeyTUSBIGABNIDJCN-UHFFFAOYSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
CID 62623948
methyl 2-[[3-[6-[3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]-3-methylbutanoate
CID 163822357
(2S)-2-(3,4,4-trifluorobut-3-enylamino)propanoic acid
CID 54197147
2-(3,4,4-trifluorobut-3-enylamino)propanoic acid
CID 19379985
methyl 2-[(3-hydroxy-3-methylbutyl)amino]-3-methylbutanoate
CID 79360906
methyl 2-(dodecylamino)-3-methylbutanoate
CID 63402058
methyl 3-methyl-2-[2-(2-methylpropoxy)ethylamino]butanoate
CID 106451614
tert-butyl (2S)-2-[(3-methoxy-3-oxopropyl)amino]-3-methylbutanoate
CID 21309732
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
methyl 2-(2-bromoprop-2-enylamino)-3-methylbutanoate
CID 60873203
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate (CID 15239151) is methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate is COC(=O)C(NCCC(F)=C(F)F)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate?
The InChIKey is TUSBIGABNIDJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-6(2)8(10(15)16-3)14-5-4-7(11)9(12)13/h6,8,14H,4-5H2,1-3H3.
What are the key properties of methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate?
methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate has a molecular weight of 239.24 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(3,4,4-trifluorobut-3-enylamino)butanoate is sourced from PubChem (CID 15239151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).