4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one

C20H26BrN3O3 — CID 108534461

IUPAC4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CC(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)CC1=O
InChIInChI=1S/C20H26BrN3O3/c1-20(2,3)24-13-15(12-17(24)25)19(27)23-9-7-22(8-10-23)18(26)14-5-4-6-16(21)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3
InChIKeyLXGHJNBQOYJFGS-UHFFFAOYSA-N
MW436.35 g/mol
LogP2.38
Rot. Bonds2

About 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one

4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one (PubChem CID 108534461) has the molecular formula C20H26BrN3O3 and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one
PubChem CID108534461
Molecular FormulaC20H26BrN3O3
Molecular Weight436.35 g/mol
Exact Mass435.12
IUPAC Name4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1CC(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)CC1=O
InChIInChI=1S/C20H26BrN3O3/c1-20(2,3)24-13-15(12-17(24)25)19(27)23-9-7-22(8-10-23)18(26)14-5-4-6-16(21)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3
InChIKeyLXGHJNBQOYJFGS-UHFFFAOYSA-N
XLogP2.38
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[4-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546244
1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546247
1-tert-butyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535476
1-tert-butyl-4-(4-propanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 108535451
1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17081187
1-tert-butyl-4-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 17119108
(4R)-1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549380
N-(4-bromo-2-chlorophenyl)-1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17119139
4-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 110346182
(4R)-1-ethyl-4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94093428
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one?
The IUPAC name of 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one (CID 108534461) is 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one?
The canonical SMILES for 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one is CC(C)(C)N1CC(C(=O)N2CCN(C(=O)c3cccc(Br)c3)CC2)CC1=O.
What is the InChIKey of 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one?
The InChIKey is LXGHJNBQOYJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O3/c1-20(2,3)24-13-15(12-17(24)25)19(27)23-9-7-22(8-10-23)18(26)14-5-4-6-16(21)11-14/h4-6,11,15H,7-10,12-13H2,1-3H3.
What are the key properties of 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one?
4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one has a molecular weight of 436.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromobenzoyl)piperazine-1-carbonyl]-1-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 108534461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).