methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate

C10H14F3NO2 — CID 106215289

IUPACmethyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate
SMILESCOC(=O)C(C)=CCNC1(C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO2/c1-7(8(15)16-2)3-6-14-9(4-5-9)10(11,12)13/h3,14H,4-6H2,1-2H3
InChIKeyHHYOVQVTMLCLCH-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.79
Rot. Bonds4

About methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate

methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate (PubChem CID 106215289) has the molecular formula C10H14F3NO2 and a molecular weight of 237.22 g/mol. Its IUPAC name is methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate
PubChem CID106215289
Molecular FormulaC10H14F3NO2
Molecular Weight237.22 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate
SMILESCOC(=O)C(C)=CCNC1(C(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO2/c1-7(8(15)16-2)3-6-14-9(4-5-9)10(11,12)13/h3,14H,4-6H2,1-2H3
InChIKeyHHYOVQVTMLCLCH-UHFFFAOYSA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.79
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 4-(tert-butylamino)-2-methylbut-2-enoate
CID 103728179
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
methyl 4-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]-2-methylbut-2-enoate
CID 103248895
methyl 4-[(3,5-dimethyl-1-adamantyl)amino]-2-methylbut-2-enoate
CID 103256597
methyl 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-methylbut-2-enoate
CID 103873315
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl 2-methyl-4-[(3-methylcyclopentyl)amino]but-2-enoate
CID 103266901
methyl (E)-2-methyl-4-[(3-methyloxetan-3-yl)methylamino]but-2-enoate
CID 135392228
methyl 4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-methylbut-2-enoate
CID 103247480
methyl (Z)-4-(2-ethylsulfinylethylamino)-2-methylbut-2-enoate
CID 103266852
methyl (E)-2-methylhex-2-enoate
CID 5364816
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)-2-methylbut-2-enoate
CID 106670121

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate?
The IUPAC name of methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate (CID 106215289) is methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate is COC(=O)C(C)=CCNC1(C(F)(F)F)CC1.
What is the InChIKey of methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate?
The InChIKey is HHYOVQVTMLCLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO2/c1-7(8(15)16-2)3-6-14-9(4-5-9)10(11,12)13/h3,14H,4-6H2,1-2H3.
What are the key properties of methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate?
methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate has a molecular weight of 237.22 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[[1-(trifluoromethyl)cyclopropyl]amino]but-2-enoate is sourced from PubChem (CID 106215289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).