ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate

C14H27NO4 — CID 145065770

IUPACethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate
SMILESCC.CC(C)OC(=O)C(=O)OCCN1CCCCC1
InChIInChI=1S/C12H21NO4.C2H6/c1-10(2)17-12(15)11(14)16-9-8-13-6-4-3-5-7-13;1-2/h10H,3-9H2,1-2H3;1-2H3
InChIKeyBGYXFXBOANBLGI-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.99
Rot. Bonds4

About ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate

ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate (PubChem CID 145065770) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate.

Molecular Properties

Compound Nameethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate
PubChem CID145065770
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate
SMILESCC.CC(C)OC(=O)C(=O)OCCN1CCCCC1
InChIInChI=1S/C12H21NO4.C2H6/c1-10(2)17-12(15)11(14)16-9-8-13-6-4-3-5-7-13;1-2/h10H,3-9H2,1-2H3;1-2H3
InChIKeyBGYXFXBOANBLGI-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate?
The IUPAC name of ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate (CID 145065770) is ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate.
What is the SMILES notation for ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate?
The canonical SMILES for ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate is CC.CC(C)OC(=O)C(=O)OCCN1CCCCC1.
What is the InChIKey of ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate?
The InChIKey is BGYXFXBOANBLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.C2H6/c1-10(2)17-12(15)11(14)16-9-8-13-6-4-3-5-7-13;1-2/h10H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate?
ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate has a molecular weight of 273.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-O-(2-piperidin-1-ylethyl) 2-O-propan-2-yl oxalate is sourced from PubChem (CID 145065770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).