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

C16H21NO3 — CID 59190846

IUPACtert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO3/c1-11(18)12-5-6-14-10-17(8-7-13(14)9-12)15(19)20-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyPIPWCIVAFZNMML-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.18
Rot. Bonds1

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

tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59190846) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59190846
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H21NO3/c1-11(18)12-5-6-14-10-17(8-7-13(14)9-12)15(19)20-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3
InChIKeyPIPWCIVAFZNMML-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59190846) is tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PIPWCIVAFZNMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(18)12-5-6-14-10-17(8-7-13(14)9-12)15(19)20-16(2,3)4/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59190846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).