[tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride

C10H18ClF3N2O4 — CID 89428143

IUPAC[tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride
SMILESCNCCOC(=O)N(OC(=O)C(F)(F)F)C(C)(C)C.Cl
InChIInChI=1S/C10H17F3N2O4.ClH/c1-9(2,3)15(8(17)18-6-5-14-4)19-7(16)10(11,12)13;/h14H,5-6H2,1-4H3;1H
InChIKeyOSHYBEIYFXFUAH-UHFFFAOYSA-N
MW322.71 g/mol
LogP1.89
Rot. Bonds3

About [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride

[tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride (PubChem CID 89428143) has the molecular formula C10H18ClF3N2O4 and a molecular weight of 322.71 g/mol. Its IUPAC name is [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride.

Molecular Properties

Compound Name[tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride
PubChem CID89428143
Molecular FormulaC10H18ClF3N2O4
Molecular Weight322.71 g/mol
Exact Mass322.09
IUPAC Name[tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride
SMILESCNCCOC(=O)N(OC(=O)C(F)(F)F)C(C)(C)C.Cl
InChIInChI=1S/C10H17F3N2O4.ClH/c1-9(2,3)15(8(17)18-6-5-14-4)19-7(16)10(11,12)13;/h14H,5-6H2,1-4H3;1H
InChIKeyOSHYBEIYFXFUAH-UHFFFAOYSA-N
XLogP1.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride?
The IUPAC name of [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride (CID 89428143) is [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride.
What is the SMILES notation for [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride?
The canonical SMILES for [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride is CNCCOC(=O)N(OC(=O)C(F)(F)F)C(C)(C)C.Cl.
What is the InChIKey of [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride?
The InChIKey is OSHYBEIYFXFUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4.ClH/c1-9(2,3)15(8(17)18-6-5-14-4)19-7(16)10(11,12)13;/h14H,5-6H2,1-4H3;1H.
What are the key properties of [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride?
[tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride has a molecular weight of 322.71 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[2-(methylamino)ethoxycarbonyl]amino] 2,2,2-trifluoroacetate;hydrochloride is sourced from PubChem (CID 89428143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).