3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one

C12H20N2O3 — CID 63361975

IUPAC3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C1CCOCC1
InChIInChI=1S/C12H20N2O3/c1-12(2)11(16)13-5-6-14(12)10(15)9-3-7-17-8-4-9/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyIQNFODQHSMKUED-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.15
Rot. Bonds1

About 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one

3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one (PubChem CID 63361975) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one
PubChem CID63361975
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C1CCOCC1
InChIInChI=1S/C12H20N2O3/c1-12(2)11(16)13-5-6-14(12)10(15)9-3-7-17-8-4-9/h9H,3-8H2,1-2H3,(H,13,16)
InChIKeyIQNFODQHSMKUED-UHFFFAOYSA-N
XLogP0.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one (CID 63361975) is 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)C1CCOCC1.
What is the InChIKey of 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one?
The InChIKey is IQNFODQHSMKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2)11(16)13-5-6-14(12)10(15)9-3-7-17-8-4-9/h9H,3-8H2,1-2H3,(H,13,16).
What are the key properties of 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one?
3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one has a molecular weight of 240.30 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(oxane-4-carbonyl)piperazin-2-one is sourced from PubChem (CID 63361975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).