tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate

C13H24F2N2O3 — CID 57285169

IUPACtert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate
SMILESCC(C)CC(N)(C(=O)OC(C)(C)C)C(=O)C(F)(F)CN
InChIInChI=1S/C13H24F2N2O3/c1-8(2)6-12(17,9(18)13(14,15)7-16)10(19)20-11(3,4)5/h8H,6-7,16-17H2,1-5H3
InChIKeyMXCSFHATWNKGKZ-UHFFFAOYSA-N
MW294.34 g/mol
LogP1.23
Rot. Bonds6

About tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate

tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate (PubChem CID 57285169) has the molecular formula C13H24F2N2O3 and a molecular weight of 294.34 g/mol. Its IUPAC name is tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate
PubChem CID57285169
Molecular FormulaC13H24F2N2O3
Molecular Weight294.34 g/mol
Exact Mass294.18
IUPAC Nametert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate
SMILESCC(C)CC(N)(C(=O)OC(C)(C)C)C(=O)C(F)(F)CN
InChIInChI=1S/C13H24F2N2O3/c1-8(2)6-12(17,9(18)13(14,15)7-16)10(19)20-11(3,4)5/h8H,6-7,16-17H2,1-5H3
InChIKeyMXCSFHATWNKGKZ-UHFFFAOYSA-N
XLogP1.23
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
ditert-butyl 2-amino-2-[[[2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopropyl]disulfanyl]methyl]propanedioate
CID 165146605
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
tert-butyl (2S)-2,3-diamino-2-(hydroxymethyl)-3-oxopropanoate
CID 139899939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate?
The IUPAC name of tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate (CID 57285169) is tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate.
What is the SMILES notation for tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate?
The canonical SMILES for tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate is CC(C)CC(N)(C(=O)OC(C)(C)C)C(=O)C(F)(F)CN.
What is the InChIKey of tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate?
The InChIKey is MXCSFHATWNKGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O3/c1-8(2)6-12(17,9(18)13(14,15)7-16)10(19)20-11(3,4)5/h8H,6-7,16-17H2,1-5H3.
What are the key properties of tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate?
tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate has a molecular weight of 294.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate is sourced from PubChem (CID 57285169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).