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

C17H23NO2 — CID 139461198

IUPACtert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C3CC3)ccc2C1
InChIInChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-9-8-14-10-13(12-4-5-12)6-7-15(14)11-18/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyNMQRAEBHONGCJI-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.86
Rot. Bonds1

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

tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 139461198) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID139461198
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C3CC3)ccc2C1
InChIInChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-9-8-14-10-13(12-4-5-12)6-7-15(14)11-18/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeyNMQRAEBHONGCJI-UHFFFAOYSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866227
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166113222
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 6-[4-[4-[(2-hydroxy-6-oxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166729846
tert-butyl 6-[(E)-2-formyloxyethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135209352
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 139461198) is tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(C3CC3)ccc2C1.
What is the InChIKey of tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NMQRAEBHONGCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-9-8-14-10-13(12-4-5-12)6-7-15(14)11-18/h6-7,10,12H,4-5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 139461198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).