ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate

C12H17NO4 — CID 145065639

IUPACethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
SMILESCC.CCOC(=O)C(=O)OCc1ccncc1
InChIInChI=1S/C10H11NO4.C2H6/c1-2-14-9(12)10(13)15-7-8-3-5-11-6-4-8;1-2/h3-6H,2,7H2,1H3;1-2H3
InChIKeyGUISLYCVAHAKSG-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.71
Rot. Bonds3

About ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate

ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate (PubChem CID 145065639) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate.

Molecular Properties

Compound Nameethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
PubChem CID145065639
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
SMILESCC.CCOC(=O)C(=O)OCc1ccncc1
InChIInChI=1S/C10H11NO4.C2H6/c1-2-14-9(12)10(13)15-7-8-3-5-11-6-4-8;1-2/h3-6H,2,7H2,1H3;1-2H3
InChIKeyGUISLYCVAHAKSG-UHFFFAOYSA-N
XLogP1.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
pyridin-4-ylmethoxymethanethioic S-acid
CID 145333664
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
O-(pyridin-4-ylmethyl) ethanethioate
CID 75412608
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
pyridin-4-ylmethyl N-tert-butylcarbamate
CID 59402004
pyridin-4-ylmethyl N-(diaminomethylidene)carbamate
CID 175822954
pyridin-4-ylmethyl 2-amino-6-methylbenzoate
CID 61323419
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
bis(pyridin-4-ylmethyl) pyridine-2,6-dicarboxylate
CID 101348093
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421

Frequently Asked Questions

What is the IUPAC name of ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate?
The IUPAC name of ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate (CID 145065639) is ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate.
What is the SMILES notation for ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate?
The canonical SMILES for ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate is CC.CCOC(=O)C(=O)OCc1ccncc1.
What is the InChIKey of ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate?
The InChIKey is GUISLYCVAHAKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4.C2H6/c1-2-14-9(12)10(13)15-7-8-3-5-11-6-4-8;1-2/h3-6H,2,7H2,1H3;1-2H3.
What are the key properties of ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate?
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate has a molecular weight of 239.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate is sourced from PubChem (CID 145065639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).