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

C15H18N2O2 — CID 10400292

IUPACtert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C#N)ccc2C1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3
InChIKeyAEGRRYPLKCPBBE-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.85
Rot. Bonds

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

tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10400292) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10400292
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nametert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C#N)ccc2C1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3
InChIKeyAEGRRYPLKCPBBE-UHFFFAOYSA-N
XLogP2.85
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10400292) is tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(C#N)ccc2C1.
What is the InChIKey of tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AEGRRYPLKCPBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-7-6-12-8-11(9-16)4-5-13(12)10-17/h4-5,8H,6-7,10H2,1-3H3.
What are the key properties of tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyano-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10400292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).