ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

C13H16INO2 — CID 86711321

IUPACethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
SMILESCCOC(=O)CC1NCCc2c(I)cccc21
InChIInChI=1S/C13H16INO2/c1-2-17-13(16)8-12-10-4-3-5-11(14)9(10)6-7-15-12/h3-5,12,15H,2,6-8H2,1H3
InChIKeyBACDWHSEQCRELZ-UHFFFAOYSA-N
MW345.18 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate

ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate (PubChem CID 86711321) has the molecular formula C13H16INO2 and a molecular weight of 345.18 g/mol. Its IUPAC name is ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
PubChem CID86711321
Molecular FormulaC13H16INO2
Molecular Weight345.18 g/mol
Exact Mass345.02
IUPAC Nameethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
SMILESCCOC(=O)CC1NCCc2c(I)cccc21
InChIInChI=1S/C13H16INO2/c1-2-17-13(16)8-12-10-4-3-5-11(14)9(10)6-7-15-12/h3-5,12,15H,2,6-8H2,1H3
InChIKeyBACDWHSEQCRELZ-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethylphenidate
CID 3080846
(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 2733226
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 95489
(3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 712398
Methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 4685119
Ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-1-yl)acetate
CID 15628500
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic Acid Hydrochloride
CID 2791631
(1,2,3,4-Tetrahydro-isoquinolin-1-YL)-acetic acid ethyl ester
CID 336560
L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid methyl ester hydrochloride
CID 44890894
methyl (2S)-2-(4-iodophenyl)-2-[(2S)-piperidin-2-yl]acetate;hydrochloride
CID 45264096
(R)-methyl 2-(4-iodophenyl)-2-((R)-piperidin-2-yl)acetate
CID 52943609
(+/-)-threo-3-Iodomethylphenidate
CID 53323137

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate (CID 86711321) is ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate is CCOC(=O)CC1NCCc2c(I)cccc21.
What is the InChIKey of ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
The InChIKey is BACDWHSEQCRELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO2/c1-2-17-13(16)8-12-10-4-3-5-11(14)9(10)6-7-15-12/h3-5,12,15H,2,6-8H2,1H3.
What are the key properties of ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate?
ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate has a molecular weight of 345.18 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-iodo-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate is sourced from PubChem (CID 86711321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).