2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

C13H21BrN2O3 — CID 114327369

IUPAC2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C13H21BrN2O3/c1-13(2,14)12(18)16-7-5-15(6-8-16)11(17)10-4-3-9-19-10/h10H,3-9H2,1-2H3
InChIKeyVDJKJNNQUGUUIN-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.01
Rot. Bonds2

About 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one

2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 114327369) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID114327369
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Name2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C13H21BrN2O3/c1-13(2,14)12(18)16-7-5-15(6-8-16)11(17)10-4-3-9-19-10/h10H,3-9H2,1-2H3
InChIKeyVDJKJNNQUGUUIN-UHFFFAOYSA-N
XLogP1.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083
(4-methylpiperazin-1-yl)-(oxan-2-yl)methanone
CID 64593251
(4-methanidylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 59620099
2-anilino-2-methyl-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 134713612
cyclooctyl-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methanone
CID 97216636
1-[4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 113003827
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113073657
[4-[2-(2-methylbutan-2-yloxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 70950376
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
azepan-1-yl(oxan-2-yl)methanone
CID 64592467
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
2-methoxy-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 94150662

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one (CID 114327369) is 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one is CC(C)(Br)C(=O)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is VDJKJNNQUGUUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-13(2,14)12(18)16-7-5-15(6-8-16)11(17)10-4-3-9-19-10/h10H,3-9H2,1-2H3.
What are the key properties of 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one?
2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 333.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 114327369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).