dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

C13H14BrNO4 — CID 130405907

IUPACdimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)OC
InChIInChI=1S/C13H14BrNO4/c1-18-12(16)11-6-8-3-4-10(14)5-9(8)7-15(11)13(17)19-2/h3-5,11H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyWXTZEIOGVNKTMB-NSHDSACASA-N
MW328.16 g/mol
LogP2.12
Rot. Bonds1

About dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate

dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 130405907) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
PubChem CID130405907
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namedimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)OC
InChIInChI=1S/C13H14BrNO4/c1-18-12(16)11-6-8-3-4-10(14)5-9(8)7-15(11)13(17)19-2/h3-5,11H,6-7H2,1-2H3/t11-/m0/s1
InChIKeyWXTZEIOGVNKTMB-NSHDSACASA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 3-O-methyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15487827
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
ethane;methyl 2-(3,3-dimethyl-2-oxobutanoyl)-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 142038705
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-[2-(4-bromophenoxy)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824668
[(3R)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 124635904
methyl 2-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78895766
methyl 1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylate
CID 54545913
methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate
CID 112531676
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 91355343

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The IUPAC name of dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate (CID 130405907) is dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The canonical SMILES for dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is COC(=O)[C@@H]1Cc2ccc(Br)cc2CN1C(=O)OC.
What is the InChIKey of dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
The InChIKey is WXTZEIOGVNKTMB-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-18-12(16)11-6-8-3-4-10(14)5-9(8)7-15(11)13(17)19-2/h3-5,11H,6-7H2,1-2H3/t11-/m0/s1.
What are the key properties of dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate?
dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 328.16 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S)-7-bromo-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 130405907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).