trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate

C19H23NO4 — CID 7335078

IUPACtrans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H](/C=N/CCc2ccccc2)C(=O)CC1(C)C
InChIInChI=1S/C19H23NO4/c1-19(2)11-15(21)14(17(22)16(19)18(23)24-3)12-20-10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3/b20-12+/t14-,16-/m0/s1
InChIKeyICRGCMWMPQSVHP-AHZNIFGXSA-N
MW329.40 g/mol
LogP2.27
Rot. Bonds5

About trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate

trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate (PubChem CID 7335078) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate
PubChem CID7335078
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nametrans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)[C@@H](/C=N/CCc2ccccc2)C(=O)CC1(C)C
InChIInChI=1S/C19H23NO4/c1-19(2)11-15(21)14(17(22)16(19)18(23)24-3)12-20-10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3/b20-12+/t14-,16-/m0/s1
InChIKeyICRGCMWMPQSVHP-AHZNIFGXSA-N
XLogP2.27
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate (CID 7335078) is trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1C(=O)[C@@H](/C=N/CCc2ccccc2)C(=O)CC1(C)C.
What is the InChIKey of trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate?
The InChIKey is ICRGCMWMPQSVHP-AHZNIFGXSA-N. The full InChI is InChI=1S/C19H23NO4/c1-19(2)11-15(21)14(17(22)16(19)18(23)24-3)12-20-10-9-13-7-5-4-6-8-13/h4-8,12,14,16H,9-11H2,1-3H3/b20-12+/t14-,16-/m0/s1.
What are the key properties of trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate?
trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,5S)-2,2-dimethyl-4,6-dioxo-5-(2-phenylethyliminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 7335078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).