tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H20N2O3 — CID 130405946

IUPACtert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C#N)ccc2CC1CO
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-9-13-6-11(8-17)4-5-12(13)7-14(18)10-19/h4-6,14,19H,7,9-10H2,1-3H3
InChIKeyYVUCKLOHLNGGII-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.21
Rot. Bonds1

About tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 130405946) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID130405946
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(C#N)ccc2CC1CO
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-9-13-6-11(8-17)4-5-12(13)7-14(18)10-19/h4-6,14,19H,7,9-10H2,1-3H3
InChIKeyYVUCKLOHLNGGII-UHFFFAOYSA-N
XLogP2.21
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
tert-butyl (2R)-2-(hydroxymethyl)-4-oxopyrrolidine-1-carboxylate
CID 22848098
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 131416610
tert-butyl 3-deuteriocarbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-[deuterio(hydroxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;deuterio(1,2,3,4-tetrahydronaphthalen-2-yl)methanone
CID 169431449
tert-butyl (2R,5S)-5-[(6-cyano-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 118364243
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
3-(hydroxymethyl)-6-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118917610
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 130405946) is tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(C#N)ccc2CC1CO.
What is the InChIKey of tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YVUCKLOHLNGGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-9-13-6-11(8-17)4-5-12(13)7-14(18)10-19/h4-6,14,19H,7,9-10H2,1-3H3.
What are the key properties of tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 130405946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).