tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate

C17H19F3N2O4 — CID 100932933

IUPACtert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCNOC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C17H19F3N2O4/c1-16(2,3)25-15(24)22-10-11(12-6-4-5-7-13(12)22)8-9-21-26-14(23)17(18,19)20/h4-7,10,21H,8-9H2,1-3H3
InChIKeyQUJKJEJKPOUSKR-UHFFFAOYSA-N
MW372.34 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate

tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate (PubChem CID 100932933) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
PubChem CID100932933
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Nametert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(CCNOC(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C17H19F3N2O4/c1-16(2,3)25-15(24)22-10-11(12-6-4-5-7-13(12)22)8-9-21-26-14(23)17(18,19)20/h4-7,10,21H,8-9H2,1-3H3
InChIKeyQUJKJEJKPOUSKR-UHFFFAOYSA-N
XLogP3.58
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl N-[2-[1-(2-chlorobenzoyl)indol-3-yl]ethyl]carbamate
CID 130436394
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate (CID 100932933) is tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(CCNOC(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate?
The InChIKey is QUJKJEJKPOUSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-16(2,3)25-15(24)22-10-11(12-6-4-5-7-13(12)22)8-9-21-26-14(23)17(18,19)20/h4-7,10,21H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate?
tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate has a molecular weight of 372.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2,2,2-trifluoroacetyl)oxyamino]ethyl]indole-1-carboxylate is sourced from PubChem (CID 100932933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).