methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate

C12H18F3NO3 — CID 134988654

IUPACmethyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H18F3NO3/c1-5-6-8(10(17)19-4)9(7(2)3)16-11(18)12(13,14)15/h5,7-9H,1,6H2,2-4H3,(H,16,18)/t8-,9-/m0/s1
InChIKeyGKIFAQMRNJLSJO-IUCAKERBSA-N
MW281.27 g/mol
LogP2.05
Rot. Bonds6

About methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate

methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate (PubChem CID 134988654) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
PubChem CID134988654
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Namemethyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](NC(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C12H18F3NO3/c1-5-6-8(10(17)19-4)9(7(2)3)16-11(18)12(13,14)15/h5,7-9H,1,6H2,2-4H3,(H,16,18)/t8-,9-/m0/s1
InChIKeyGKIFAQMRNJLSJO-IUCAKERBSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.05
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

methyl (2R)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate
CID 101988122
methyl (2R)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
CID 101988125
methyl (2S)-2-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]pent-4-enoate
CID 134917985
(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid
CID 57316927
methyl (3R)-3-[(1R)-cyclohexa-2,4-dien-1-yl]-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 130390934
ethyl (1R,6R)-6-acetamidocyclohex-3-ene-1-carboxylate
CID 12184178
methyl (2S,4S)-5-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102062047
methyl (2S)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate
CID 102062048
methyl (2S,4R)-6-methyl-2-prop-2-enyl-4-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 102062049
Ethyl 3-(2,4-dimethylpent-4-enoylamino)-4,4,4-trifluorobutanoate
CID 126836491
(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylate
CID 151476885
rac-(1R,6S)-6-(2,2,2-trifluoroacetamido)cyclohex-3-ene-1-carboxylic acid
CID 165910123

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate (CID 134988654) is methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate is C=CC[C@H](C(=O)OC)[C@@H](NC(=O)C(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate?
The InChIKey is GKIFAQMRNJLSJO-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-5-6-8(10(17)19-4)9(7(2)3)16-11(18)12(13,14)15/h5,7-9H,1,6H2,2-4H3,(H,16,18)/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate?
methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate has a molecular weight of 281.27 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-2-methyl-1-[(2,2,2-trifluoroacetyl)amino]propyl]pent-4-enoate is sourced from PubChem (CID 134988654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).