ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one

C14H28N2O3 — CID 143592038

IUPACethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one
SMILESCC.CCOC(=O)N1CCCC1.O=C1CCNCC1
InChIInChI=1S/C7H13NO2.C5H9NO.C2H6/c1-2-10-7(9)8-5-3-4-6-8;7-5-1-3-6-4-2-5;1-2/h2-6H2,1H3;6H,1-4H2;1-2H3
InChIKeyXVFKGWQUFQHFHO-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.20
Rot. Bonds1

About ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one

ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one (PubChem CID 143592038) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one.

Molecular Properties

Compound Nameethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one
PubChem CID143592038
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nameethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one
SMILESCC.CCOC(=O)N1CCCC1.O=C1CCNCC1
InChIInChI=1S/C7H13NO2.C5H9NO.C2H6/c1-2-10-7(9)8-5-3-4-6-8;7-5-1-3-6-4-2-5;1-2/h2-6H2,1H3;6H,1-4H2;1-2H3
InChIKeyXVFKGWQUFQHFHO-UHFFFAOYSA-N
XLogP2.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one?
The IUPAC name of ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one (CID 143592038) is ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one.
What is the SMILES notation for ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one?
The canonical SMILES for ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one is CC.CCOC(=O)N1CCCC1.O=C1CCNCC1.
What is the InChIKey of ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one?
The InChIKey is XVFKGWQUFQHFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C5H9NO.C2H6/c1-2-10-7(9)8-5-3-4-6-8;7-5-1-3-6-4-2-5;1-2/h2-6H2,1H3;6H,1-4H2;1-2H3.
What are the key properties of ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one?
ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one has a molecular weight of 272.39 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl pyrrolidine-1-carboxylate;piperidin-4-one is sourced from PubChem (CID 143592038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).