ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate

C11H19NO5 — CID 114951174

IUPACethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)CC1(O)CCOCC1
InChIInChI=1S/C11H19NO5/c1-3-17-10(14)9(13)12(2)8-11(15)4-6-16-7-5-11/h15H,3-8H2,1-2H3
InChIKeyLHIYZHOQMWBITK-UHFFFAOYSA-N
MW245.27 g/mol
LogP-0.45
Rot. Bonds3

About ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate

ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate (PubChem CID 114951174) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
PubChem CID114951174
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Nameethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)CC1(O)CCOCC1
InChIInChI=1S/C11H19NO5/c1-3-17-10(14)9(13)12(2)8-11(15)4-6-16-7-5-11/h15H,3-8H2,1-2H3
InChIKeyLHIYZHOQMWBITK-UHFFFAOYSA-N
XLogP-0.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 105337107
2-[(5R)-2,2-diethyl-5-methyl-3-oxomorpholin-4-yl]acetic acid
CID 57974109
2-[4-(Hydroxymethyl)piperidin-1-yl]-2-oxoethyl acetate
CID 59161022
1-[2-[(2-Methylpropan-2-yl)oxy]acetyl]piperidine-4-carboxylic acid
CID 62659141
2-(2,2-Diethyl-3-oxomorpholin-4-yl)acetic acid
CID 143579358
Ethyl 2-(4-ethyl-4-hydroxypiperidin-1-yl)-2-oxoacetate
CID 169312092
Ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate
CID 60894129
1-[2-(2-Methylbutan-2-yloxy)acetyl]piperidine-4-carboxylic acid
CID 62659333
2-[Methyl(oxan-4-ylmethyl)amino]-2-oxoacetic acid
CID 63706752
Ethyl 2-[methyl(oxan-4-ylmethyl)amino]-2-oxoacetate
CID 63707076
2-[2-[Methyl(oxan-4-ylmethyl)amino]-2-oxoethoxy]acetic acid
CID 63727343
Ethyl 2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoacetate
CID 81107782

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate (CID 114951174) is ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate is CCOC(=O)C(=O)N(C)CC1(O)CCOCC1.
What is the InChIKey of ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate?
The InChIKey is LHIYZHOQMWBITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-3-17-10(14)9(13)12(2)8-11(15)4-6-16-7-5-11/h15H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate?
ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate has a molecular weight of 245.27 g/mol, XLogP of -0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate is sourced from PubChem (CID 114951174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).