[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

C16H20F3NO5S — CID 23286101

IUPAC[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-12-6-4-10-5-7-13(9-11(10)8-12)25-26(22,23)16(17,18)19/h5,7,9,12H,4,6,8H2,1-3H3,(H,20,21)
InChIKeyCGDVVIWSCYRFOH-UHFFFAOYSA-N
MW395.40 g/mol
LogP3.30
Rot. Bonds3

About [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate

[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 23286101) has the molecular formula C16H20F3NO5S and a molecular weight of 395.40 g/mol. Its IUPAC name is [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID23286101
Molecular FormulaC16H20F3NO5S
Molecular Weight395.40 g/mol
Exact Mass395.10
IUPAC Name[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIInChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-12-6-4-10-5-7-13(9-11(10)8-12)25-26(22,23)16(17,18)19/h5,7,9,12H,4,6,8H2,1-3H3,(H,20,21)
InChIKeyCGDVVIWSCYRFOH-UHFFFAOYSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 53.30
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'}

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Related Compounds

Trifluoro-methanesulfonic acid 7-dipropylamino-5,6,7,8-tetrahydro-naphthalen-2-yl ester
CID 14977565
[(7R)-7-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate;hydrochloride
CID 45259663
Trifluoro-methanesulfonic acid (5S,6R)-5-methyl-6-propylamino-5,6,7,8-tetrahydro-naphthalen-1-yl ester
CID 44374648
N-benzyl-N-tert-butoxycarbonyl-(3-trifluoromethylsulfonyloxy-6,7,8,9-tetrahydro-5H-benzocyclohepten-6-yl)amine
CID 18007307
[6-[2-(benzylcarbamoyloxy)-2-methylpropyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] trifluoromethanesulfonate
CID 18007391
3-(tert-butoxycarbonyl)-7-trifluoromethylsulfonyloxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 18173281
trifluoro-methanesulfonic Acid 4-(2-tert-butoxycarbonylamino-ethyl)-phenyl Ester
CID 18459135
(2R)2-tertbutoxycarbonylamino-7-trifluoromethanesulfonyloxy-tetraline
CID 18651770
(S)-2-(tert-butoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-7-yl trifluoromethanesulfonate
CID 18651771
[7-[(2,2,2-Trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 18690038
2-Tertbutoxycarbonylaminomethyl-7-trifluoromethanesulfonyloxy-tetraline
CID 19386050
[6-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 19386056

Frequently Asked Questions

What is the IUPAC name of [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate (CID 23286101) is [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)NC1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.
What is the InChIKey of [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is CGDVVIWSCYRFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5S/c1-15(2,3)24-14(21)20-12-6-4-10-5-7-13(9-11(10)8-12)25-26(22,23)16(17,18)19/h5,7,9,12H,4,6,8H2,1-3H3,(H,20,21).
What are the key properties of [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate?
[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 395.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 23286101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).