2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate

C26H33NO7 — CID 18556

IUPAC2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
SMILESO=C(OCC[NH+]1CCCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C24H31NO3.C2H2O4/c26-24(28-16-14-25-12-3-4-13-25)21(18-22-10-6-15-27-22)17-20-9-5-8-19-7-1-2-11-23(19)20;3-1(4)2(5)6/h1-2,5,7-9,11,21-22H,3-4,6,10,12-18H2;(H,3,4)(H,5,6)
InChIKeyYEKGCBWLKULHLL-UHFFFAOYSA-N
MW471.55 g/mol
LogP0.61
Rot. Bonds8

About 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate

2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate (PubChem CID 18556) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate.

Molecular Properties

Compound Name2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
PubChem CID18556
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
SMILESO=C(OCC[NH+]1CCCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O
InChIInChI=1S/C24H31NO3.C2H2O4/c26-24(28-16-14-25-12-3-4-13-25)21(18-22-10-6-15-27-22)17-20-9-5-8-19-7-1-2-11-23(19)20;3-1(4)2(5)6/h1-2,5,7-9,11,21-22H,3-4,6,10,12-18H2;(H,3,4)(H,5,6)
InChIKeyYEKGCBWLKULHLL-UHFFFAOYSA-N
XLogP0.61
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The IUPAC name of 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate (CID 18556) is 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate.
What is the SMILES notation for 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The canonical SMILES for 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate is O=C(OCC[NH+]1CCCC1)C(Cc1cccc2ccccc12)CC1CCCO1.O=C([O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
The InChIKey is YEKGCBWLKULHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.C2H2O4/c26-24(28-16-14-25-12-3-4-13-25)21(18-22-10-6-15-27-22)17-20-9-5-8-19-7-1-2-11-23(19)20;3-1(4)2(5)6/h1-2,5,7-9,11,21-22H,3-4,6,10,12-18H2;(H,3,4)(H,5,6).
What are the key properties of 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate?
2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate has a molecular weight of 471.55 g/mol, XLogP of 0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxoacetate;2-pyrrolidin-1-ium-1-ylethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate is sourced from PubChem (CID 18556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).