[2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate

C16H19F3N2O4S — CID 137434601

IUPAC[2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate
SMILESCCNC(=O)CN1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2C2(CC2)C1
InChIInChI=1S/C16H19F3N2O4S/c1-2-20-14(22)9-21-8-11-3-4-12(25-26(23,24)16(17,18)19)7-13(11)15(10-21)5-6-15/h3-4,7H,2,5-6,8-10H2,1H3,(H,20,22)
InChIKeyPNTYLFDDYOJOQD-UHFFFAOYSA-N
MW392.40 g/mol
LogP1.90
Rot. Bonds5

About [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate

[2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate (PubChem CID 137434601) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate
PubChem CID137434601
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name[2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate
SMILESCCNC(=O)CN1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2C2(CC2)C1
InChIInChI=1S/C16H19F3N2O4S/c1-2-20-14(22)9-21-8-11-3-4-12(25-26(23,24)16(17,18)19)7-13(11)15(10-21)5-6-15/h3-4,7H,2,5-6,8-10H2,1H3,(H,20,22)
InChIKeyPNTYLFDDYOJOQD-UHFFFAOYSA-N
XLogP1.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate (CID 137434601) is [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate is CCNC(=O)CN1Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2C2(CC2)C1.
What is the InChIKey of [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate?
The InChIKey is PNTYLFDDYOJOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-2-20-14(22)9-21-8-11-3-4-12(25-26(23,24)16(17,18)19)7-13(11)15(10-21)5-6-15/h3-4,7H,2,5-6,8-10H2,1H3,(H,20,22).
What are the key properties of [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate?
[2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate has a molecular weight of 392.40 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(ethylamino)-2-oxoethyl]spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 137434601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).