tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H18F3NO4 — CID 175848303

IUPACtert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(F)ccc(O)c2C1OC(F)F
InChIInChI=1S/C15H18F3NO4/c1-15(2,3)23-14(21)19-7-6-8-9(16)4-5-10(20)11(8)12(19)22-13(17)18/h4-5,12-13,20H,6-7H2,1-3H3
InChIKeyLRCJCGFYBJJUNN-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.56
Rot. Bonds2

About tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 175848303) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID175848303
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Nametert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(F)ccc(O)c2C1OC(F)F
InChIInChI=1S/C15H18F3NO4/c1-15(2,3)23-14(21)19-7-6-8-9(16)4-5-10(20)11(8)12(19)22-13(17)18/h4-5,12-13,20H,6-7H2,1-3H3
InChIKeyLRCJCGFYBJJUNN-UHFFFAOYSA-N
XLogP3.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 1-(difluoromethyl)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848311
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(2,3-difluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 58149951
tert-butyl 8-hydroxy-1-(2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172790588
tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 147757104
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 134367848
tert-butyl (2R,4R)-2-methoxy-4-(2,3,6-trifluorophenyl)pyrrolidine-1-carboxylate
CID 146223672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 175848303) is tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(F)ccc(O)c2C1OC(F)F.
What is the InChIKey of tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LRCJCGFYBJJUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(21)19-7-6-8-9(16)4-5-10(20)11(8)12(19)22-13(17)18/h4-5,12-13,20H,6-7H2,1-3H3.
What are the key properties of tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 333.31 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 175848303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).