tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H20INO2 — CID 171086813

IUPACtert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2cccc(I)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20INO2/c1-10-11-6-5-7-13(16)12(11)8-9-17(10)14(18)19-15(2,3)4/h5-7,10H,8-9H2,1-4H3
InChIKeyDZCGPCMDWAFNSW-UHFFFAOYSA-N
MW373.23 g/mol
LogP4.15
Rot. Bonds

About tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 171086813) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID171086813
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Nametert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1c2cccc(I)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H20INO2/c1-10-11-6-5-7-13(16)12(11)8-9-17(10)14(18)19-15(2,3)4/h5-7,10H,8-9H2,1-4H3
InChIKeyDZCGPCMDWAFNSW-UHFFFAOYSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121278958
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
2-(2,6-dichlorophenyl)-1-[(1S)-5-iodo-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121272911
2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
tert-butyl (7R)-3,7-dimethyl-2-phenyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 160722850
tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
CID 83851325
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl (6S)-5,6-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154953281
ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11120813
1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 91666171
tert-butyl 3-amino-7-methyl-5,7-dihydro-4H-[1,2]oxazolo[5,4-c]pyridine-6-carboxylate
CID 83851299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 171086813) is tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1c2cccc(I)c2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DZCGPCMDWAFNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO2/c1-10-11-6-5-7-13(16)12(11)8-9-17(10)14(18)19-15(2,3)4/h5-7,10H,8-9H2,1-4H3.
What are the key properties of tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 373.23 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 171086813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).