tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H21NO3 — CID 158058747

IUPACtert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILES[2H]CC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-11(18)14-9-12-7-5-6-8-13(12)10-17(14)15(19)20-16(2,3)4/h5-8,14H,9-10H2,1-4H3/i1D
InChIKeyLDPQZBIOQCTXHD-MICDWDOJSA-N
MW276.35 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 158058747) has the molecular formula C16H21NO3 and a molecular weight of 276.35 g/mol. Its IUPAC name is tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID158058747
Molecular FormulaC16H21NO3
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Nametert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILES[2H]CC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO3/c1-11(18)14-9-12-7-5-6-8-13(12)10-17(14)15(19)20-16(2,3)4/h5-8,14H,9-10H2,1-4H3/i1D
InChIKeyLDPQZBIOQCTXHD-MICDWDOJSA-N
XLogP2.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90040706
tert-butyl (3R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126342484
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 3-(3-azabicyclo[3.2.1]octan-8-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15983261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 158058747) is tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is [2H]CC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LDPQZBIOQCTXHD-MICDWDOJSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(18)14-9-12-7-5-6-8-13(12)10-17(14)15(19)20-16(2,3)4/h5-8,14H,9-10H2,1-4H3/i1D.
What are the key properties of tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 276.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 158058747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).