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

C17H27BrN2O3 — CID 4861696

IUPAC3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCN(CCO)CC3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C17H27BrN2O3/c1-15(2)16(3)4-5-17(15,12(18)13(16)22)14(23)20-8-6-19(7-9-20)10-11-21/h12,21H,4-11H2,1-3H3
InChIKeySUISPSXVNDPQGC-UHFFFAOYSA-N
MW387.32 g/mol
LogP1.28
Rot. Bonds3

About 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 4861696) has the molecular formula C17H27BrN2O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID4861696
Molecular FormulaC17H27BrN2O3
Molecular Weight387.32 g/mol
Exact Mass386.12
IUPAC Name3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(C(=O)N3CCN(CCO)CC3)(C(Br)C1=O)C2(C)C
InChIInChI=1S/C17H27BrN2O3/c1-15(2)16(3)4-5-17(15,12(18)13(16)22)14(23)20-8-6-19(7-9-20)10-11-21/h12,21H,4-11H2,1-3H3
InChIKeySUISPSXVNDPQGC-UHFFFAOYSA-N
XLogP1.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,4R)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 11863746
4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861688
(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 7124022
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 4861371
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 4861636
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
trans-(1R,3R)-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674121
(5-methyl-2-propan-2-ylphenyl) 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861744
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
[1-(aminomethyl)cyclopentyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55038317
naphthalen-1-yl 2-bromo-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 4861684

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 4861696) is 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(C(=O)N3CCN(CCO)CC3)(C(Br)C1=O)C2(C)C.
What is the InChIKey of 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is SUISPSXVNDPQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O3/c1-15(2)16(3)4-5-17(15,12(18)13(16)22)14(23)20-8-6-19(7-9-20)10-11-21/h12,21H,4-11H2,1-3H3.
What are the key properties of 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 387.32 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 4861696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).