ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate

C15H16F3NO5S — CID 10595868

IUPACethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)NS(=O)(=O)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C15H16F3NO5S/c1-2-24-13(21)14(12(20)19-25(22,23)15(16,17)18)9-5-7-10-6-3-4-8-11(10)14/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20)
InChIKeyLVSXDVZCINPWDB-UHFFFAOYSA-N
MW379.36 g/mol
LogP1.79
Rot. Bonds4

About ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 10595868) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID10595868
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Nameethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1(C(=O)NS(=O)(=O)C(F)(F)F)CCCc2ccccc21
InChIInChI=1S/C15H16F3NO5S/c1-2-24-13(21)14(12(20)19-25(22,23)15(16,17)18)9-5-7-10-6-3-4-8-11(10)14/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20)
InChIKeyLVSXDVZCINPWDB-UHFFFAOYSA-N
XLogP1.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 60997641
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
ethyl 2,2-difluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
CID 57381971
ethyl 2-[1-(ethylamino)-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234108
ethyl 2-(1-cyano-3,4-dihydro-2H-naphthalen-1-yl)-2-hydroxyacetate
CID 79128988
ethyl 2-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 170356452
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590
ethyl 2-(trifluoromethyl)-3,4-dihydro-1H-quinoline-2-carboxylate
CID 154253887
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 10595868) is ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)C1(C(=O)NS(=O)(=O)C(F)(F)F)CCCc2ccccc21.
What is the InChIKey of ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is LVSXDVZCINPWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c1-2-24-13(21)14(12(20)19-25(22,23)15(16,17)18)9-5-7-10-6-3-4-8-11(10)14/h3-4,6,8H,2,5,7,9H2,1H3,(H,19,20).
What are the key properties of ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 10595868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).