ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate

C10H17NO4 — CID 60894129

IUPACethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C10H17NO4/c1-2-15-10(14)9(13)11-5-3-8(7-12)4-6-11/h8,12H,2-7H2,1H3
InChIKeyAFQRXCXJULOURD-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.22
Rot. Bonds2

About ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate

ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate (PubChem CID 60894129) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate
PubChem CID60894129
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Nameethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C10H17NO4/c1-2-15-10(14)9(13)11-5-3-8(7-12)4-6-11/h8,12H,2-7H2,1H3
InChIKeyAFQRXCXJULOURD-UHFFFAOYSA-N
XLogP-0.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate (CID 60894129) is ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCC(CO)CC1.
What is the InChIKey of ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate?
The InChIKey is AFQRXCXJULOURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-2-15-10(14)9(13)11-5-3-8(7-12)4-6-11/h8,12H,2-7H2,1H3.
What are the key properties of ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate?
ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate has a molecular weight of 215.25 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 60894129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).