tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H18FNO3 — CID 172696488

IUPACtert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)ccc2C1O
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-7-6-9-8-10(15)4-5-11(9)12(16)17/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyCJTRZZPUCVBVDF-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.61
Rot. Bonds

About tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 172696488) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID172696488
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Nametert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)ccc2C1O
InChIInChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-7-6-9-8-10(15)4-5-11(9)12(16)17/h4-5,8,12,17H,6-7H2,1-3H3
InChIKeyCJTRZZPUCVBVDF-UHFFFAOYSA-N
XLogP2.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 172696488) is tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(F)ccc2C1O.
What is the InChIKey of tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CJTRZZPUCVBVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-14(2,3)19-13(18)16-7-6-9-8-10(15)4-5-11(9)12(16)17/h4-5,8,12,17H,6-7H2,1-3H3.
What are the key properties of tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 172696488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).