tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate

C16H21F3N2O4S — CID 59462190

IUPACtert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(22)20-9-11-4-5-12-6-7-21(10-13(12)8-11)26(23,24)16(17,18)19/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,22)
InChIKeyUUHBGAXRVHOVTJ-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate

tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate (PubChem CID 59462190) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate
PubChem CID59462190
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Nametert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(22)20-9-11-4-5-12-6-7-21(10-13(12)8-11)26(23,24)16(17,18)19/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,22)
InChIKeyUUHBGAXRVHOVTJ-UHFFFAOYSA-N
XLogP2.92
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate (CID 59462190) is tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)CC2.
What is the InChIKey of tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate?
The InChIKey is UUHBGAXRVHOVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-15(2,3)25-14(22)20-9-11-4-5-12-6-7-21(10-13(12)8-11)26(23,24)16(17,18)19/h4-5,8H,6-7,9-10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate?
tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate has a molecular weight of 394.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(trifluoromethylsulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]carbamate is sourced from PubChem (CID 59462190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).