4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid

C24H31NO7 — CID 21139557

IUPAC4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid
SMILESC[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1.O=C(O)CC(=O)c1ccccc1
InChIInChI=1S/C15H23NO4.C9H8O3/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10;10-8(6-9(11)12)7-4-2-1-3-5-7/h8-12,17H,3-7H2,1-2H3,(H,16,18,19);1-5H,6H2,(H,11,12)/t8-,9-,11-,12+;/m0./s1
InChIKeyUSPHHIUHZRPRNR-GVDGCEAISA-N
MW445.51 g/mol
LogP2.39
Rot. Bonds6

About 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid

4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid (PubChem CID 21139557) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid
PubChem CID21139557
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid
SMILESC[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1.O=C(O)CC(=O)c1ccccc1
InChIInChI=1S/C15H23NO4.C9H8O3/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10;10-8(6-9(11)12)7-4-2-1-3-5-7/h8-12,17H,3-7H2,1-2H3,(H,16,18,19);1-5H,6H2,(H,11,12)/t8-,9-,11-,12+;/m0./s1
InChIKeyUSPHHIUHZRPRNR-GVDGCEAISA-N
XLogP2.39
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid?
The IUPAC name of 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid (CID 21139557) is 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid.
What is the SMILES notation for 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid?
The canonical SMILES for 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid is C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1.O=C(O)CC(=O)c1ccccc1.
What is the InChIKey of 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid?
The InChIKey is USPHHIUHZRPRNR-GVDGCEAISA-N. The full InChI is InChI=1S/C15H23NO4.C9H8O3/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10;10-8(6-9(11)12)7-4-2-1-3-5-7/h8-12,17H,3-7H2,1-2H3,(H,16,18,19);1-5H,6H2,(H,11,12)/t8-,9-,11-,12+;/m0./s1.
What are the key properties of 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid?
4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid has a molecular weight of 445.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[(1S,3S,5S)-3,5-dimethyl-2-oxocyclohexyl]-2-hydroxyethyl]piperidine-2,6-dione;3-oxo-3-phenylpropanoic acid is sourced from PubChem (CID 21139557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).