2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium

C11H18F3N2O3+ — CID 7020972

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium
SMILESCC(C)(C)OC(=O)NCC/[NH+]=C/CC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h5H,4,6-7H2,1-3H3,(H,16,18)/p+1/b15-5+
InChIKeyYPKPTDVRKOZSJQ-PJQLUOCWSA-O
MW283.27 g/mol
LogP0.18
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium (PubChem CID 7020972) has the molecular formula C11H18F3N2O3+ and a molecular weight of 283.27 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium
PubChem CID7020972
Molecular FormulaC11H18F3N2O3+
Molecular Weight283.27 g/mol
Exact Mass283.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium
SMILESCC(C)(C)OC(=O)NCC/[NH+]=C/CC(=O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h5H,4,6-7H2,1-3H3,(H,16,18)/p+1/b15-5+
InChIKeyYPKPTDVRKOZSJQ-PJQLUOCWSA-O
XLogP0.18
TPSA69.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3,3,3-trifluoro-2-oxopropyl)carbamate
CID 129451512
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-[4,4,4-trifluoro-3-(trifluoromethyl)butyl]carbamate
CID 142165628
tert-butyl N-[2-(2-hydroxyprop-2-enoxy)ethyl]carbamate
CID 163823990
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)-(2,2,2-trifluoroethyl)amino]ethyl]carbamate
CID 86650775
tert-butyl N-[4-(2-iodoethoxy)butyl]carbamate
CID 171066422
tert-butyl N-[2-(dimethylcarbamoylamino)ethyl]carbamate
CID 78978111
tert-butyl N-[2-(2-amino-2-oxoethoxy)ethyl]carbamate
CID 103658687
3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 50986491
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 154272806

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium (CID 7020972) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium is CC(C)(C)OC(=O)NCC/[NH+]=C/CC(=O)C(F)(F)F.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium?
The InChIKey is YPKPTDVRKOZSJQ-PJQLUOCWSA-O. The full InChI is InChI=1S/C11H17F3N2O3/c1-10(2,3)19-9(18)16-7-6-15-5-4-8(17)11(12,13)14/h5H,4,6-7H2,1-3H3,(H,16,18)/p+1/b15-5+.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium has a molecular weight of 283.27 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(4,4,4-trifluoro-3-oxobutylidene)azanium is sourced from PubChem (CID 7020972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).