ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate

C15H18BrN3O4 — CID 46581535

IUPACethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)C1CC(=O)N(c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C15H18BrN3O4/c1-3-23-15(22)18-17-14(21)10-7-13(20)19(8-10)11-4-5-12(16)9(2)6-11/h4-6,10H,3,7-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyYJGRCVHIGADJPG-UHFFFAOYSA-N
MW384.23 g/mol
LogP1.89
Rot. Bonds3

About ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate

ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate (PubChem CID 46581535) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
PubChem CID46581535
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Nameethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)C1CC(=O)N(c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C15H18BrN3O4/c1-3-23-15(22)18-17-14(21)10-7-13(20)19(8-10)11-4-5-12(16)9(2)6-11/h4-6,10H,3,7-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyYJGRCVHIGADJPG-UHFFFAOYSA-N
XLogP1.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 42952579
1-(4-bromo-3-methylphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120653013
N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
CID 52818112
1-(4-bromo-3-methylphenyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578133
1-(4-bromo-3-methylphenyl)-4-(4-ethylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113190401
1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119388409
1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55673120
(3S)-1-(4-bromo-3-methylphenyl)-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25348649

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate (CID 46581535) is ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)C1CC(=O)N(c2ccc(Br)c(C)c2)C1.
What is the InChIKey of ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate?
The InChIKey is YJGRCVHIGADJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-3-23-15(22)18-17-14(21)10-7-13(20)19(8-10)11-4-5-12(16)9(2)6-11/h4-6,10H,3,7-8H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate?
ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate has a molecular weight of 384.23 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate is sourced from PubChem (CID 46581535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).