2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate

C16H21BrN2O3 — CID 108567941

IUPAC2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O3/c1-12(2)11-22-16(21)19-9-7-18(8-10-19)15(20)13-3-5-14(17)6-4-13/h3-6,12H,7-11H2,1-2H3
InChIKeyWGIJXISMWHUMCG-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.00
Rot. Bonds3

About 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate

2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate (PubChem CID 108567941) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate
PubChem CID108567941
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O3/c1-12(2)11-22-16(21)19-9-7-18(8-10-19)15(20)13-3-5-14(17)6-4-13/h3-6,12H,7-11H2,1-2H3
InChIKeyWGIJXISMWHUMCG-UHFFFAOYSA-N
XLogP3.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567740
2-methylpropyl 4-(2-bromobenzoyl)piperazine-1-carboxylate
CID 108567870
2-methylpropyl 4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carboxylate
CID 108568215
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
(4-bromophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95326223
(2S)-2-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 119309545
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
2-methylpropyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 55978583
2-methylpropyl 4-iodopiperazine-1-carboxylate
CID 155242434
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
3-amino-1-[4-(4-bromobenzoyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119309527

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate (CID 108567941) is 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate?
The InChIKey is WGIJXISMWHUMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-12(2)11-22-16(21)19-9-7-18(8-10-19)15(20)13-3-5-14(17)6-4-13/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate?
2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate has a molecular weight of 369.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(4-bromobenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 108567941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).