3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium

C14H21NO5 — CID 139144479

IUPAC3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
SMILESC[C@H]([C@@H](O)c1ccccc1)[NH+](C)C.O=C([O-])CC(=O)O
InChIInChI=1S/C11H17NO.C3H4O4/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;4-2(5)1-3(6)7/h4-9,11,13H,1-3H3;1H2,(H,4,5)(H,6,7)/t9-,11-;/m1./s1
InChIKeySPTNECFQQHOZAV-FOKYBFFNSA-N
MW283.32 g/mol
LogP-1.54
Rot. Bonds5

About 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium

3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium (PubChem CID 139144479) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium.

Molecular Properties

Compound Name3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
PubChem CID139144479
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
SMILESC[C@H]([C@@H](O)c1ccccc1)[NH+](C)C.O=C([O-])CC(=O)O
InChIInChI=1S/C11H17NO.C3H4O4/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;4-2(5)1-3(6)7/h4-9,11,13H,1-3H3;1H2,(H,4,5)(H,6,7)/t9-,11-;/m1./s1
InChIKeySPTNECFQQHOZAV-FOKYBFFNSA-N
XLogP-1.54
TPSA102.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The IUPAC name of 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium (CID 139144479) is 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium.
What is the SMILES notation for 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The canonical SMILES for 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium is C[C@H]([C@@H](O)c1ccccc1)[NH+](C)C.O=C([O-])CC(=O)O.
What is the InChIKey of 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium?
The InChIKey is SPTNECFQQHOZAV-FOKYBFFNSA-N. The full InChI is InChI=1S/C11H17NO.C3H4O4/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;4-2(5)1-3(6)7/h4-9,11,13H,1-3H3;1H2,(H,4,5)(H,6,7)/t9-,11-;/m1./s1.
What are the key properties of 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium?
3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium has a molecular weight of 283.32 g/mol, XLogP of -1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-oxopropanoate;[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium is sourced from PubChem (CID 139144479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).