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

C17H20N2O3 — CID 76668206

IUPACtert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)CC#N
InChIInChI=1S/C17H20N2O3/c1-17(2,3)22-16(21)19-11-13-7-5-4-6-12(13)10-14(19)15(20)8-9-18/h4-7,14H,8,10-11H2,1-3H3
InChIKeyWGUIBKDWKWFSND-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.83
Rot. Bonds2

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

tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 76668206) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID76668206
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nametert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)CC#N
InChIInChI=1S/C17H20N2O3/c1-17(2,3)22-16(21)19-11-13-7-5-4-6-12(13)10-14(19)15(20)8-9-18/h4-7,14H,8,10-11H2,1-3H3
InChIKeyWGUIBKDWKWFSND-UHFFFAOYSA-N
XLogP2.83
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl (3S)-3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11269421
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl 3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 141282430
tert-butyl 3-(phenacylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158456907
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 (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl 3-[(2,6-difluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90040706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 76668206) is tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)CC#N.
What is the InChIKey of tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WGUIBKDWKWFSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(2,3)22-16(21)19-11-13-7-5-4-6-12(13)10-14(19)15(20)8-9-18/h4-7,14H,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 76668206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).