trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate

C15H16O4Se — CID 15424471

IUPACtrans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)CC[C@@H]1C(=O)[Se]c1ccccc1
InChIInChI=1S/C15H16O4Se/c1-19-14(17)13-9-10(16)7-8-12(13)15(18)20-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyRYZGLENEJIMASI-STQMWFEESA-N
MW339.25 g/mol
LogP0.70
Rot. Bonds4

About trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate

trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate (PubChem CID 15424471) has the molecular formula C15H16O4Se and a molecular weight of 339.25 g/mol. Its IUPAC name is trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate
PubChem CID15424471
Molecular FormulaC15H16O4Se
Molecular Weight339.25 g/mol
Exact Mass340.02
IUPAC Nametrans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)CC[C@@H]1C(=O)[Se]c1ccccc1
InChIInChI=1S/C15H16O4Se/c1-19-14(17)13-9-10(16)7-8-12(13)15(18)20-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyRYZGLENEJIMASI-STQMWFEESA-N
XLogP0.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-methyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 12561750
methyl 2-tert-butyl-5-oxocyclohexane-1-carboxylate
CID 165491344
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
Se-phenyl 1-benzyl-5-oxopyrrolidine-2-carboselenoate
CID 15337768
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
diethyl 4-oxocyclohexane-1,2-dicarboxylate
CID 14062941
methyl (1S,2R,5S)-2-hydroxy-5-methyl-5-phenylselanylcyclohexane-1-carboxylate
CID 11221113
dimethyl 1,2,3,4-tetrahydrodibenzo-p-dioxin-2,3-dicarboxylate
CID 134913080
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
dimethyl 1,3-dioxo-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrobenzo[f]isoindole-6,7-dicarboxylate
CID 12814576
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate (CID 15424471) is trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate is COC(=O)[C@H]1CC(=O)CC[C@@H]1C(=O)[Se]c1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate?
The InChIKey is RYZGLENEJIMASI-STQMWFEESA-N. The full InChI is InChI=1S/C15H16O4Se/c1-19-14(17)13-9-10(16)7-8-12(13)15(18)20-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate?
trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate has a molecular weight of 339.25 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-5-oxo-2-phenylselanylcarbonylcyclohexane-1-carboxylate is sourced from PubChem (CID 15424471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).