2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one

C15H21NO5 — CID 138992102

IUPAC2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one
SMILESCCC1(CO)CCN(C(=O)c2cc(=O)c(OC)co2)CC1
InChIInChI=1S/C15H21NO5/c1-3-15(10-17)4-6-16(7-5-15)14(19)12-8-11(18)13(20-2)9-21-12/h8-9,17H,3-7,10H2,1-2H3
InChIKeyJHZMBRCHVWDTSR-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.27
Rot. Bonds4

About 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one

2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one (PubChem CID 138992102) has the molecular formula C15H21NO5 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one.

Molecular Properties

Compound Name2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one
PubChem CID138992102
Molecular FormulaC15H21NO5
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC Name2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one
SMILESCCC1(CO)CCN(C(=O)c2cc(=O)c(OC)co2)CC1
InChIInChI=1S/C15H21NO5/c1-3-15(10-17)4-6-16(7-5-15)14(19)12-8-11(18)13(20-2)9-21-12/h8-9,17H,3-7,10H2,1-2H3
InChIKeyJHZMBRCHVWDTSR-UHFFFAOYSA-N
XLogP1.27
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one?
The IUPAC name of 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one (CID 138992102) is 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one.
What is the SMILES notation for 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one?
The canonical SMILES for 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one is CCC1(CO)CCN(C(=O)c2cc(=O)c(OC)co2)CC1.
What is the InChIKey of 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one?
The InChIKey is JHZMBRCHVWDTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-3-15(10-17)4-6-16(7-5-15)14(19)12-8-11(18)13(20-2)9-21-12/h8-9,17H,3-7,10H2,1-2H3.
What are the key properties of 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one?
2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one has a molecular weight of 295.33 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-4-(hydroxymethyl)piperidine-1-carbonyl]-5-methoxypyran-4-one is sourced from PubChem (CID 138992102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).