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

C10H16F3NO3 — CID 15600607

IUPACmethyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)5-6(7(15)17-4)14-8(16)10(11,12)13/h6H,5H2,1-4H3,(H,14,16)
InChIKeyZZQBSCSAGSGNKI-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.64
Rot. Bonds3

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

methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 15600607) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID15600607
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namemethyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)(C)C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(2,3)5-6(7(15)17-4)14-8(16)10(11,12)13/h6H,5H2,1-4H3,(H,14,16)
InChIKeyZZQBSCSAGSGNKI-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl N-acetyl-L-leucinate
CID 6950952
Methyl (2S)-2-(2-aminoacetamido)-4-methylpentanoate
CID 13751931
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
n-(Trifluoroacetyl)leucine
CID 287221
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 57367831
Ctk4C4913
CID 10656890
(2S,4R)-2-[(tert-Butyloxycarbonyl)amino]-4-(trifluoromethyl)pentanoic acid methyl ester
CID 11130321
(2S)-4-methyl-2-(trifluoroacetamido)pentanoic acid
CID 14251809
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286
DL-Leucine, N-acetyl-, methyl ester
CID 559809
AC-Ile-ome
CID 7021425

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 15600607) is methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)C(CC(C)(C)C)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is ZZQBSCSAGSGNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(2,3)5-6(7(15)17-4)14-8(16)10(11,12)13/h6H,5H2,1-4H3,(H,14,16).
What are the key properties of methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 255.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 15600607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).