tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H23BrN2O4 — CID 129280315

IUPACtert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)ccc2[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23BrN2O4/c1-23(2,3)30-22(29)25-11-10-14-12-15(24)8-9-16(14)19(25)13-26-20(27)17-6-4-5-7-18(17)21(26)28/h4-9,12,19H,10-11,13H2,1-3H3/t19-/m0/s1
InChIKeyWFQDLPYZEDSFGB-IBGZPJMESA-N
MW471.35 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 129280315) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID129280315
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Nametert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Br)ccc2[C@@H]1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23BrN2O4/c1-23(2,3)30-22(29)25-11-10-14-12-15(24)8-9-16(14)19(25)13-26-20(27)17-6-4-5-7-18(17)21(26)28/h4-9,12,19H,10-11,13H2,1-3H3/t19-/m0/s1
InChIKeyWFQDLPYZEDSFGB-IBGZPJMESA-N
XLogP4.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
tert-butyl (1S)-1-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl (1R)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158189076
tert-butyl 1-[(3-bromophenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70316514
tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl 1-[(4-bromophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18800042
tert-butyl 1-[3-(3-bromo-5-cyanophenoxy)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898913

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 129280315) is tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Br)ccc2[C@@H]1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WFQDLPYZEDSFGB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-23(2,3)30-22(29)25-11-10-14-12-15(24)8-9-16(14)19(25)13-26-20(27)17-6-4-5-7-18(17)21(26)28/h4-9,12,19H,10-11,13H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 471.35 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-6-bromo-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 129280315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).