tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate

C14H19NO3 — CID 56849682

IUPACtert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOC1c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(16)15-9-10-7-5-6-8-11(10)12(15)17-4/h5-8,12H,9H2,1-4H3
InChIKeyLKCAMZARBBYCRF-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 56849682) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
PubChem CID56849682
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nametert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
SMILESCOC1c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO3/c1-14(2,3)18-13(16)15-9-10-7-5-6-8-11(10)12(15)17-4/h5-8,12H,9H2,1-4H3
InChIKeyLKCAMZARBBYCRF-UHFFFAOYSA-N
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.08
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-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
tert-butyl 4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456260
tert-butyl (3R)-4-hydroxy-3-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175456270
tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 90880997
tert-butyl 1-methoxy-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 129205198
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 56849682) is tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate is COC1c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LKCAMZARBBYCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)18-13(16)15-9-10-7-5-6-8-11(10)12(15)17-4/h5-8,12H,9H2,1-4H3.
What are the key properties of tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 56849682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).