4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H28N2O3 — CID 2920569

IUPAC4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCN(CCO)CC3)(CC1=O)C2(C)C
InChIInChI=1S/C17H28N2O3/c1-15(2)16(3)4-5-17(15,12-13(16)21)14(22)19-8-6-18(7-9-19)10-11-20/h20H,4-12H2,1-3H3
InChIKeyKMUNOUDOGWERHL-UHFFFAOYSA-N
MW308.42 g/mol
LogP0.91
Rot. Bonds3

About 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2920569) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2920569
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCN(CCO)CC3)(CC1=O)C2(C)C
InChIInChI=1S/C17H28N2O3/c1-15(2)16(3)4-5-17(15,12-13(16)21)14(22)19-8-6-18(7-9-19)10-11-20/h20H,4-12H2,1-3H3
InChIKeyKMUNOUDOGWERHL-UHFFFAOYSA-N
XLogP0.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 2920569) is 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)N3CCN(CCO)CC3)(CC1=O)C2(C)C.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is KMUNOUDOGWERHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-15(2)16(3)4-5-17(15,12-13(16)21)14(22)19-8-6-18(7-9-19)10-11-20/h20H,4-12H2,1-3H3.
What are the key properties of 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 308.42 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2920569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).