tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H20BrNO4 — CID 87658549

IUPACtert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(Br)c2c1CN(C(=O)OC(C)(C)C)C(C=O)C2
InChIInChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)18-8-12-11(7-10(18)9-19)13(17)5-6-14(12)21-4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyDRDHCHPAVSCMOG-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.32
Rot. Bonds2

About tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 87658549) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID87658549
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Nametert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(Br)c2c1CN(C(=O)OC(C)(C)C)C(C=O)C2
InChIInChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)18-8-12-11(7-10(18)9-19)13(17)5-6-14(12)21-4/h5-6,9-10H,7-8H2,1-4H3
InChIKeyDRDHCHPAVSCMOG-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
CID 162056069
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422689
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 6-formyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 162342912
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl 4-hydroxy-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 167728785
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 87658549) is tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(Br)c2c1CN(C(=O)OC(C)(C)C)C(C=O)C2.
What is the InChIKey of tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DRDHCHPAVSCMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-16(2,3)22-15(20)18-8-12-11(7-10(18)9-19)13(17)5-6-14(12)21-4/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 370.24 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 87658549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).