1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C17H26N2O4 — CID 4861636

IUPAC1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)N3CCN(CCO)CC3)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C17H26N2O4/c1-15(2)16(3)4-5-17(15,13(22)12(16)21)14(23)19-8-6-18(7-9-19)10-11-20/h20H,4-11H2,1-3H3
InChIKeyYRHPAQAKHZOKRX-UHFFFAOYSA-N
MW322.41 g/mol
LogP0.09
Rot. Bonds3

About 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 4861636) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID4861636
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC12CCC(C(=O)N3CCN(CCO)CC3)(C(=O)C1=O)C2(C)C
InChIInChI=1S/C17H26N2O4/c1-15(2)16(3)4-5-17(15,13(22)12(16)21)14(23)19-8-6-18(7-9-19)10-11-20/h20H,4-11H2,1-3H3
InChIKeyYRHPAQAKHZOKRX-UHFFFAOYSA-N
XLogP0.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptane-2,3-dione;hydrochloride
CID 44668130
3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861696
(1R,4S)-1-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98208860
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
(1R,4R)-N,N,4,7,7-pentamethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
CID 51861366
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 4861371
[4-(2-hydroxyethyl)piperazin-1-yl]-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 63708237
[1-(aminomethyl)cyclopentyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55038317
trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674121
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80590136
(1-amino-4-methoxy-2,3-dihydroinden-1-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 138049698
1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 18834388

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 4861636) is 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC12CCC(C(=O)N3CCN(CCO)CC3)(C(=O)C1=O)C2(C)C.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is YRHPAQAKHZOKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-15(2)16(3)4-5-17(15,13(22)12(16)21)14(23)19-8-6-18(7-9-19)10-11-20/h20H,4-11H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 322.41 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 4861636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).