[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate

C15H17ClF3NO5S — CID 162383913

IUPAC[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1Cc2cc(Cl)cc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C15H17ClF3NO5S/c1-14(2,3)24-13(21)20-10-5-8-4-9(16)6-12(11(8)7-10)25-26(22,23)15(17,18)19/h4,6,10H,5,7H2,1-3H3,(H,20,21)
InChIKeyBHUUDTMNWYDFDD-UHFFFAOYSA-N
MW415.82 g/mol
LogP3.56
Rot. Bonds3

About [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate

[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate (PubChem CID 162383913) has the molecular formula C15H17ClF3NO5S and a molecular weight of 415.82 g/mol. Its IUPAC name is [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate
PubChem CID162383913
Molecular FormulaC15H17ClF3NO5S
Molecular Weight415.82 g/mol
Exact Mass415.05
IUPAC Name[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1Cc2cc(Cl)cc(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C15H17ClF3NO5S/c1-14(2,3)24-13(21)20-10-5-8-4-9(16)6-12(11(8)7-10)25-26(22,23)15(17,18)19/h4,6,10H,5,7H2,1-3H3,(H,20,21)
InChIKeyBHUUDTMNWYDFDD-UHFFFAOYSA-N
XLogP3.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 146168056
tert-butyl N-(5-amino-4-chloro-2,3-dihydro-1H-inden-2-yl)carbamate
CID 162385011
tert-butyl N-(5-methylsulfonyl-2,3-dihydro-1H-inden-2-yl)carbamate
CID 154687251
tert-butyl N-(4-fluoro-5-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamate
CID 147682184
[(1R,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl] trifluoromethanesulfonate
CID 87932849
tert-butyl N-[3-(2,4,6-trichloroanilino)cyclobutyl]carbamate
CID 103759373
methyl 5-chloro-2-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxybenzoate
CID 90273062
[5,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopenten-1-yl] trifluoromethanesulfonate
CID 121317441
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
CID 122525569
tert-butyl N-[(1R,3R)-3-(2-bromo-5-chloro-3-fluorophenoxy)cyclopentyl]carbamate
CID 170071286
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate?
The IUPAC name of [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate (CID 162383913) is [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1Cc2cc(Cl)cc(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate?
The InChIKey is BHUUDTMNWYDFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO5S/c1-14(2,3)24-13(21)20-10-5-8-4-9(16)6-12(11(8)7-10)25-26(22,23)15(17,18)19/h4,6,10H,5,7H2,1-3H3,(H,20,21).
What are the key properties of [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate?
[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate has a molecular weight of 415.82 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162383913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).