ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

C18H22BrN3O4 — CID 51935377

IUPACethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)CC1
InChIInChI=1S/C18H22BrN3O4/c1-2-26-18(25)21-9-7-20(8-10-21)17(24)13-11-16(23)22(12-13)15-6-4-3-5-14(15)19/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1
InChIKeyCJKJTFOGPFWJNZ-ZDUSSCGKSA-N
MW424.30 g/mol
LogP2.10
Rot. Bonds3

About ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 51935377) has the molecular formula C18H22BrN3O4 and a molecular weight of 424.30 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID51935377
Molecular FormulaC18H22BrN3O4
Molecular Weight424.30 g/mol
Exact Mass423.08
IUPAC Nameethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)CC1
InChIInChI=1S/C18H22BrN3O4/c1-2-26-18(25)21-9-7-20(8-10-21)17(24)13-11-16(23)22(12-13)15-6-4-3-5-14(15)19/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1
InChIKeyCJKJTFOGPFWJNZ-ZDUSSCGKSA-N
XLogP2.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839
ethyl 4-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46581539
(4R)-4-(azetidine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 95615751
(4S)-4-(azetidine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 95615752
1-(2-bromophenyl)-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78851699
2-[4-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55583198
(3S)-1-(2-bromophenyl)-N-ethoxy-5-oxopyrrolidine-3-carboxamide
CID 52570395
ethyl 4-(5-oxo-1-quinolin-8-ylpyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 113190556
ethyl 1-[1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 17080683
ethyl 1-[(3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9350886
(4S)-4-(5-bromo-3,6-dihydro-2H-pyridine-1-carbonyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 100712614
4-(4-ethylpiperazine-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080756

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (CID 51935377) is ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Br)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is CJKJTFOGPFWJNZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22BrN3O4/c1-2-26-18(25)21-9-7-20(8-10-21)17(24)13-11-16(23)22(12-13)15-6-4-3-5-14(15)19/h3-6,13H,2,7-12H2,1H3/t13-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 424.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 51935377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).