tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate

C14H20N2O2 — CID 22061016

IUPACtert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyAGRBXKCSGCUXST-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.56
Rot. Bonds

About tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 22061016) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID22061016
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
InChIKeyAGRBXKCSGCUXST-UHFFFAOYSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 22061016) is tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1.
What is the InChIKey of tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AGRBXKCSGCUXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3.
What are the key properties of tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 22061016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).