Tilidine

C17H23NO2 — CID 30131

IUPACethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2
InChIInChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1
InChIKeyWDEFBBTXULIOBB-WBVHZDCISA-N
MW273.37 g/mol
LogP3.10
Rot. Bonds5

About Tilidine

Tilidine (PubChem CID 30131) has the molecular formula C17H23NO2 and a molecular weight of 273.37 g/mol. Its IUPAC name is ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound NameTilidine
PubChem CID30131
Molecular FormulaC17H23NO2
Molecular Weight273.37 g/mol
Exact Mass273.17
IUPAC Nameethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2
InChIInChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1
InChIKeyWDEFBBTXULIOBB-WBVHZDCISA-N
XLogP3.10
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity358

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Meperidine
CID 4058
Methylphenidate
CID 4158
Levomethadyl Acetate
CID 15130
Meperidine Hydrochloride
CID 5750
Dexmethylphenidate
CID 154101
Aprofene
CID 71128
Methadyl Acetate
CID 10517
Proadifen
CID 4910
Ethoheptazine
CID 6469
Caramiphen
CID 6472
Alphacetylmethadol
CID 22308
4-((2,2-Diphenylacetyl)oxy)-1,1-dimethylpiperidinium
CID 1734

Frequently Asked Questions

What is the IUPAC name of Tilidine?
The IUPAC name of Tilidine (CID 30131) is ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for Tilidine?
The canonical SMILES for Tilidine is CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2.
What is the InChIKey of Tilidine?
The InChIKey is WDEFBBTXULIOBB-WBVHZDCISA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of Tilidine?
Tilidine has a molecular weight of 273.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tilidine is sourced from PubChem (CID 30131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).