tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate

C14H23F3N2O4 — CID 21258897

IUPACtert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate
SMILESCC(C)(C)NC(=O)C(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O4/c1-12(2,3)19-10(21)9(20)8(7-14(15,16)17)18-11(22)23-13(4,5)6/h8H,7H2,1-6H3,(H,18,22)(H,19,21)
InChIKeyHZFKTDOGXRHHQS-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.32
Rot. Bonds4

About tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate

tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate (PubChem CID 21258897) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate
PubChem CID21258897
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate
SMILESCC(C)(C)NC(=O)C(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23F3N2O4/c1-12(2,3)19-10(21)9(20)8(7-14(15,16)17)18-11(22)23-13(4,5)6/h8H,7H2,1-6H3,(H,18,22)(H,19,21)
InChIKeyHZFKTDOGXRHHQS-UHFFFAOYSA-N
XLogP2.32
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
tert-butyl N-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)carbamate
CID 59458915
tert-butyl N-(1,1,1-trifluoro-4-hydroxypentan-3-yl)carbamate
CID 171802376
tert-butyl N-(1,1,1-trifluoro-4-methylpentan-3-yl)carbamate
CID 58898105
(2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 54117720
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
tert-butyl N-(2,2,6,6-tetramethyl-3-oxoheptan-4-yl)carbamate
CID 90394148
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
tert-butyl N-[(3S)-1,1-dibromo-5-fluoro-5-methyl-2-oxohexan-3-yl]carbamate
CID 130185110
[4-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium iodide
CID 158703324
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
methyl (4R)-6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 169119163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate (CID 21258897) is tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate is CC(C)(C)NC(=O)C(=O)C(CC(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate?
The InChIKey is HZFKTDOGXRHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-12(2,3)19-10(21)9(20)8(7-14(15,16)17)18-11(22)23-13(4,5)6/h8H,7H2,1-6H3,(H,18,22)(H,19,21).
What are the key properties of tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate?
tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate has a molecular weight of 340.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(tert-butylamino)-1,1,1-trifluoro-4,5-dioxopentan-3-yl]carbamate is sourced from PubChem (CID 21258897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).