1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C16H26N2O3 — CID 2941304

IUPAC1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCN1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C16H26N2O3/c1-5-17-8-10-18(11-9-17)12(19)16-7-6-15(4,13(20)21-16)14(16,2)3/h5-11H2,1-4H3
InChIKeyWMALKCFHAKFVBC-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.27
Rot. Bonds2

About 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 2941304) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID2941304
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCCN1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C16H26N2O3/c1-5-17-8-10-18(11-9-17)12(19)16-7-6-15(4,13(20)21-16)14(16,2)3/h5-11H2,1-4H3
InChIKeyWMALKCFHAKFVBC-UHFFFAOYSA-N
XLogP1.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 2941304) is 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CCN1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1.
What is the InChIKey of 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is WMALKCFHAKFVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-17-8-10-18(11-9-17)12(19)16-7-6-15(4,13(20)21-16)14(16,2)3/h5-11H2,1-4H3.
What are the key properties of 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 294.40 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazine-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 2941304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).