tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H21NO3 — CID 170916185

IUPACtert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C=O)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO3/c1-11-13(10-18)6-5-12-9-17(8-7-14(11)12)15(19)20-16(2,3)4/h5-6,10H,7-9H2,1-4H3
InChIKeyHQQKYONOKVJAFI-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 170916185) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID170916185
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C=O)ccc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO3/c1-11-13(10-18)6-5-12-9-17(8-7-14(11)12)15(19)20-16(2,3)4/h5-6,10H,7-9H2,1-4H3
InChIKeyHQQKYONOKVJAFI-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 170916185) is tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C=O)ccc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HQQKYONOKVJAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-13(10-18)6-5-12-9-17(8-7-14(11)12)15(19)20-16(2,3)4/h5-6,10H,7-9H2,1-4H3.
What are the key properties of tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-formyl-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 170916185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).