tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate

C17H30F3N3O6 — CID 57014425

IUPACtert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate
SMILESCC(C)(C)OC(=O)N(F)C(C)(N(F)C(=O)OC(C)(C)C)N(F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30F3N3O6/c1-14(2,3)27-11(24)21(18)17(10,22(19)12(25)28-15(4,5)6)23(20)13(26)29-16(7,8)9/h1-10H3
InChIKeyFHLXEFDKMVWDRX-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate

tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate (PubChem CID 57014425) has the molecular formula C17H30F3N3O6 and a molecular weight of 429.44 g/mol. Its IUPAC name is tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate.

Molecular Properties

Compound Nametert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate
PubChem CID57014425
Molecular FormulaC17H30F3N3O6
Molecular Weight429.44 g/mol
Exact Mass429.21
IUPAC Nametert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate
SMILESCC(C)(C)OC(=O)N(F)C(C)(N(F)C(=O)OC(C)(C)C)N(F)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30F3N3O6/c1-14(2,3)27-11(24)21(18)17(10,22(19)12(25)28-15(4,5)6)23(20)13(26)29-16(7,8)9/h1-10H3
InChIKeyFHLXEFDKMVWDRX-UHFFFAOYSA-N
XLogP5.02
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-carbamoyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135140582
tert-butyl N-dimethylsilyl-N-[(2-methylpropan-2-yl)oxy]carbamate
CID 173045838
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
tert-butyl N-hydroxy-N-(3-hydroxypropyl)carbamate
CID 86028321
tert-butyl N-methyl-N-(methylamino)carbamate
CID 10678541
tert-butyl N-fluoro-N-(4-hydroxyphenyl)carbamate
CID 87378206
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-(2-bromo-2,2-difluoroethyl)-N-methylcarbamate
CID 130561064
tert-butyl N-methyl-N-(2,3,4,5,6-pentafluorophenyl)carbamate
CID 172558948
1-[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 87842086
tert-butyl N-methyl-N-methylsulfonylcarbamate
CID 57476619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate?
The IUPAC name of tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate (CID 57014425) is tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate.
What is the SMILES notation for tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate?
The canonical SMILES for tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate is CC(C)(C)OC(=O)N(F)C(C)(N(F)C(=O)OC(C)(C)C)N(F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate?
The InChIKey is FHLXEFDKMVWDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F3N3O6/c1-14(2,3)27-11(24)21(18)17(10,22(19)12(25)28-15(4,5)6)23(20)13(26)29-16(7,8)9/h1-10H3.
What are the key properties of tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate?
tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate has a molecular weight of 429.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,1-bis[fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N-fluorocarbamate is sourced from PubChem (CID 57014425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).