methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate

C15H18F3NO2 — CID 134919008

IUPACmethyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@H](NCC=C(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2/c1-10(2)8-9-19-13(14(20)21-3)11-4-6-12(7-5-11)15(16,17)18/h4-8,13,19H,9H2,1-3H3/t13-/m1/s1
InChIKeyQIGUAUMKZMHBNZ-CYBMUJFWSA-N
MW301.31 g/mol
LogP3.48
Rot. Bonds5

About methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate

methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 134919008) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID134919008
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Namemethyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)[C@H](NCC=C(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO2/c1-10(2)8-9-19-13(14(20)21-3)11-4-6-12(7-5-11)15(16,17)18/h4-8,13,19H,9H2,1-3H3/t13-/m1/s1
InChIKeyQIGUAUMKZMHBNZ-CYBMUJFWSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.48
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

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CID 5902
Camylofin hydrochloride
CID 23724817
N-Acetyl-DL-phenylglycine
CID 85935
2-(Methylamino)-2-phenylacetic acid
CID 228214
Camiverine
CID 40984
(+)-N-Methyl-L-phenylglycine
CID 681675
4-(Trifluoromethyl)-L-phenylglycine
CID 1476637
Amino(4-(trifluoromethyl)phenyl)acetic acid
CID 2777632
2-(Methylamino)-2-phenylacetic acid hydrochloride
CID 24190972
Methyl 2-phenyl-2-(pyrrolidin-1-yl)acetate
CID 22449911
4-[(Isopropylamino)Methyl]Phenylalanine
CID 46936944
ethyl N-(cyclohexylcarbamoyl)-3,3,3-trifluoro-2-phenylalaninate
CID 2968364

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate (CID 134919008) is methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)[C@H](NCC=C(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is QIGUAUMKZMHBNZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-10(2)8-9-19-13(14(20)21-3)11-4-6-12(7-5-11)15(16,17)18/h4-8,13,19H,9H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate?
methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 301.31 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-methylbut-2-enylamino)-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134919008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).