tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate

C14H18F2N2O5S — CID 169081628

IUPACtert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OS(=O)(=O)C(F)F)ncc2C1
InChIInChI=1S/C14H18F2N2O5S/c1-14(2,3)22-13(19)18-5-4-9-6-11(17-7-10(9)8-18)23-24(20,21)12(15)16/h6-7,12H,4-5,8H2,1-3H3
InChIKeyOMSSXQLVPAMIHP-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate

tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate (PubChem CID 169081628) has the molecular formula C14H18F2N2O5S and a molecular weight of 364.37 g/mol. Its IUPAC name is tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
PubChem CID169081628
Molecular FormulaC14H18F2N2O5S
Molecular Weight364.37 g/mol
Exact Mass364.09
IUPAC Nametert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OS(=O)(=O)C(F)F)ncc2C1
InChIInChI=1S/C14H18F2N2O5S/c1-14(2,3)22-13(19)18-5-4-9-6-11(17-7-10(9)8-18)23-24(20,21)12(15)16/h6-7,12H,4-5,8H2,1-3H3
InChIKeyOMSSXQLVPAMIHP-UHFFFAOYSA-N
XLogP2.31
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 175991337
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-phenylmethoxy-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 151983150
tert-butyl 7-amino-6-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170078043
2-O-tert-butyl 6-O-methyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-2,6-dicarboxylate
CID 152598881
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate (CID 169081628) is tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OS(=O)(=O)C(F)F)ncc2C1.
What is the InChIKey of tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate?
The InChIKey is OMSSXQLVPAMIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O5S/c1-14(2,3)22-13(19)18-5-4-9-6-11(17-7-10(9)8-18)23-24(20,21)12(15)16/h6-7,12H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate?
tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(difluoromethylsulfonyloxy)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate is sourced from PubChem (CID 169081628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).