tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate

C14H25F2NO3 — CID 89019126

IUPACtert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate
SMILESCCC(C)CC(F)(F)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H25F2NO3/c1-6-10(2)9-14(15,16)12(19)17-8-7-11(18)20-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,19)
InChIKeyNJLCPYDNPPLKRS-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.91
Rot. Bonds7

About tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate

tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate (PubChem CID 89019126) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate
PubChem CID89019126
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Nametert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate
SMILESCCC(C)CC(F)(F)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C14H25F2NO3/c1-6-10(2)9-14(15,16)12(19)17-8-7-11(18)20-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,19)
InChIKeyNJLCPYDNPPLKRS-UHFFFAOYSA-N
XLogP2.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate
CID 59458466
Tert-butyl 3-[(2,2-difluoro-4-methylpentanoyl)amino]propanoate
CID 59458770
Tert-butyl 3-(2,2-difluorobutanoylamino)propanoate
CID 88588037
Tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate
CID 89018944
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate
CID 147131952
Tert-butyl 3-[(3,3-difluorocyclopentanecarbonyl)amino]propanoate
CID 177183270
Tert-butyl 3-[(3,3-difluorocyclobutanecarbonyl)amino]propanoate
CID 177183332
Tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate
CID 177183344
3-[(3,3-Difluorocyclopentanecarbonyl)amino]propanoic acid;methane
CID 177183461
Methyl 3-[(2-piperidin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 62674550
Methyl 3-[(6-amino-4-methylhexanoyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 64349133
Ethyl 3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 78976884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate (CID 89019126) is tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate is CCC(C)CC(F)(F)C(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate?
The InChIKey is NJLCPYDNPPLKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-6-10(2)9-14(15,16)12(19)17-8-7-11(18)20-13(3,4)5/h10H,6-9H2,1-5H3,(H,17,19).
What are the key properties of tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate?
tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate has a molecular weight of 293.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2-difluoro-4-methylhexanoyl)amino]propanoate is sourced from PubChem (CID 89019126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).