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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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).