methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate

C10H16F3NO3 — CID 91642786

IUPACmethyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate
SMILESCOC(=O)CCC(C)(C)NC(=O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(2,5-4-8(16)17-3)14-7(15)6-10(11,12)13/h4-6H2,1-3H3,(H,14,15)
InChIKeySDBOKRNJCDNDAJ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds5

About methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate

methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate (PubChem CID 91642786) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate
PubChem CID91642786
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namemethyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate
SMILESCOC(=O)CCC(C)(C)NC(=O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-9(2,5-4-8(16)17-3)14-7(15)6-10(11,12)13/h4-6H2,1-3H3,(H,14,15)
InChIKeySDBOKRNJCDNDAJ-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-acetamido-4-methylpentanoate
CID 154707019
Methyl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 14535273
Methyl 2-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoate
CID 43431501
4-Methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid
CID 62043260
4-Methyl-4-(trifluoroacetamido)pentanoic acid
CID 62043301
4-Methyl-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
CID 62044377
4-Methyl-4-(4,4,4-trifluorobutanoylamino)pentanoic acid
CID 65711506
Methyl 2-methyl-2-(4,4,4-trifluorobutanoylamino)pentanoate
CID 65712779
4-[(2-Amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 79811551
4-[3-(2,2-Difluoroethoxy)propanoylamino]-4-methylpentanoic acid
CID 103205931
4-Methyl-4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]pentanoic acid
CID 103309167
4-[(2,2-Difluoroacetyl)amino]-4-methylpentanoic acid
CID 103513244

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate?
The IUPAC name of methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate (CID 91642786) is methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate is COC(=O)CCC(C)(C)NC(=O)CC(F)(F)F.
What is the InChIKey of methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate?
The InChIKey is SDBOKRNJCDNDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-9(2,5-4-8(16)17-3)14-7(15)6-10(11,12)13/h4-6H2,1-3H3,(H,14,15).
What are the key properties of methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate?
methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate is sourced from PubChem (CID 91642786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).