nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C17H30F3NO3 — CID 91727809

IUPACnonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C17H30F3NO3/c1-4-5-6-7-8-9-10-11-24-15(22)14(12-13(2)3)21-16(23)17(18,19)20/h13-14H,4-12H2,1-3H3,(H,21,23)
InChIKeyGLAZERMGWFMWCN-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.37
Rot. Bonds12

About nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 91727809) has the molecular formula C17H30F3NO3 and a molecular weight of 353.43 g/mol. Its IUPAC name is nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namenonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID91727809
Molecular FormulaC17H30F3NO3
Molecular Weight353.43 g/mol
Exact Mass353.22
IUPAC Namenonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C17H30F3NO3/c1-4-5-6-7-8-9-10-11-24-15(22)14(12-13(2)3)21-16(23)17(18,19)20/h13-14H,4-12H2,1-3H3,(H,21,23)
InChIKeyGLAZERMGWFMWCN-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoate
CID 91736790
heptyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
CID 91740733
octyl 4-methyl-2-[[4-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699014
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679
butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 520169
heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
CID 91717559
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 91710762

Frequently Asked Questions

What is the IUPAC name of nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 91727809) is nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is GLAZERMGWFMWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3NO3/c1-4-5-6-7-8-9-10-11-24-15(22)14(12-13(2)3)21-16(23)17(18,19)20/h13-14H,4-12H2,1-3H3,(H,21,23).
What are the key properties of nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 353.43 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 91727809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).