methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate

C12H21F2NO3 — CID 158648600

IUPACmethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
SMILESCCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OC
InChIInChI=1S/C12H21F2NO3/c1-6-8(12(13,14)10(17)18-5)15-9(16)11(3,4)7-2/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyNNGVHAJNVNQMJL-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate

methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate (PubChem CID 158648600) has the molecular formula C12H21F2NO3 and a molecular weight of 265.30 g/mol. Its IUPAC name is methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
PubChem CID158648600
Molecular FormulaC12H21F2NO3
Molecular Weight265.30 g/mol
Exact Mass265.15
IUPAC Namemethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
SMILESCCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OC
InChIInChI=1S/C12H21F2NO3/c1-6-8(12(13,14)10(17)18-5)15-9(16)11(3,4)7-2/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyNNGVHAJNVNQMJL-UHFFFAOYSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-acetamido-4,4-dimethylpentanoate
CID 9942435
Methyl 3-acetamido-4-methylpentanoate
CID 12859674
But-2-yl N-trifluoroacetyl-3-aminopentanoate
CID 558021
Methyl 4,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 15600607
4,4,4-Trifluoro-3-(2,2,4-trimethylpentanoylamino)butanoic acid
CID 57700684
3-(3,3-Dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid
CID 88907466
3-(2,2-Diethylbutanoylamino)-4,4,4-trifluorobutanoic acid
CID 88907475
3-(2,2-Dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid
CID 88907642
Methyl 4-methyl-2-[(5,5,5-trifluoro-4,4-dimethylpentanoyl)amino]pentanoate
CID 145300779
3,3,5,5-Tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate
CID 158075295
4,4-Difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
CID 158648602
2,2,2-Trifluoroethyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
CID 159193493

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The IUPAC name of methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate (CID 158648600) is methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate.
What is the SMILES notation for methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The canonical SMILES for methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate is CCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OC.
What is the InChIKey of methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The InChIKey is NNGVHAJNVNQMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO3/c1-6-8(12(13,14)10(17)18-5)15-9(16)11(3,4)7-2/h8H,6-7H2,1-5H3,(H,15,16).
What are the key properties of methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate has a molecular weight of 265.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate is sourced from PubChem (CID 158648600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).