(2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate

C15H23NO5 — CID 139060491

IUPAC(2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate
SMILESC1COCC[NH2+]1.C[C@H](CC(=O)c1ccccc1)C(=O)[O-].O
InChIInChI=1S/C11H12O3.C4H9NO.H2O/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9;1-3-6-4-2-5-1;/h2-6,8H,7H2,1H3,(H,13,14);5H,1-4H2;1H2/t8-;;/m1../s1
InChIKeyMOOXQJYFTWILTK-YCBDHFTFSA-N
MW297.35 g/mol
LogP-1.60
Rot. Bonds4

About (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate

(2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate (PubChem CID 139060491) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate.

Molecular Properties

Compound Name(2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate
PubChem CID139060491
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name(2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate
SMILESC1COCC[NH2+]1.C[C@H](CC(=O)c1ccccc1)C(=O)[O-].O
InChIInChI=1S/C11H12O3.C4H9NO.H2O/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9;1-3-6-4-2-5-1;/h2-6,8H,7H2,1H3,(H,13,14);5H,1-4H2;1H2/t8-;;/m1../s1
InChIKeyMOOXQJYFTWILTK-YCBDHFTFSA-N
XLogP-1.60
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate?
The IUPAC name of (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate (CID 139060491) is (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate.
What is the SMILES notation for (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate?
The canonical SMILES for (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate is C1COCC[NH2+]1.C[C@H](CC(=O)c1ccccc1)C(=O)[O-].O.
What is the InChIKey of (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate?
The InChIKey is MOOXQJYFTWILTK-YCBDHFTFSA-N. The full InChI is InChI=1S/C11H12O3.C4H9NO.H2O/c1-8(11(13)14)7-10(12)9-5-3-2-4-6-9;1-3-6-4-2-5-1;/h2-6,8H,7H2,1H3,(H,13,14);5H,1-4H2;1H2/t8-;;/m1../s1.
What are the key properties of (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate?
(2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate has a molecular weight of 297.35 g/mol, XLogP of -1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-oxo-4-phenylbutanoate;morpholin-4-ium;hydrate is sourced from PubChem (CID 139060491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).