4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C13H20F3NO3 — CID 91724228

IUPAC4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCC(C)C
InChIInChI=1S/C13H20F3NO3/c1-4-6-10(17-12(19)13(14,15)16)11(18)20-8-5-7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,17,19)
InChIKeyIYHDOAJGXXZCHW-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.59
Rot. Bonds8

About 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724228) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Name4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724228
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCC(C)C
InChIInChI=1S/C13H20F3NO3/c1-4-6-10(17-12(19)13(14,15)16)11(18)20-8-5-7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,17,19)
InChIKeyIYHDOAJGXXZCHW-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-ethyl 4-fluoro-4-methyl-2-(pent-4-enamido)pentanoate
CID 11414265
(2R,3S)-2-(Trifluoroacetylamino)-3-methyl-4-pentenoic acid methyl ester
CID 101171683
tert-butyl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 102052929
methyl (2R,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905097
methyl (3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 134905867
tert-butyl (E,2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
CID 10913439
tert-butyl (E,2R,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]hex-4-enoate
CID 12967970
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 135006947
tert-butyl (2S,3R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 146161835
l-Allylglycine, N-trifluoroacetyl-, ethyl ester
CID 13448017
l-Allylglycine, N-trifluoroacetyl-, propyl ester
CID 91724229
d-Allylglycine, N-trifluoroacetyl-, isobutyl ester
CID 91724234

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724228) is 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is IYHDOAJGXXZCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-4-6-10(17-12(19)13(14,15)16)11(18)20-8-5-7-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,17,19).
What are the key properties of 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 295.30 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).