ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

C19H22BrFN2O4 — CID 46159279

IUPACethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(c3ccc(Br)cc3F)C2=O)C1
InChIInChI=1S/C19H22BrFN2O4/c1-2-27-19(26)12-4-3-8-22(11-12)17(24)14-7-9-23(18(14)25)16-6-5-13(20)10-15(16)21/h5-6,10,12,14H,2-4,7-9,11H2,1H3
InChIKeySPXQQEJCXTYCLU-UHFFFAOYSA-N
MW441.30 g/mol
LogP2.74
Rot. Bonds4

About ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 46159279) has the molecular formula C19H22BrFN2O4 and a molecular weight of 441.30 g/mol. Its IUPAC name is ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID46159279
Molecular FormulaC19H22BrFN2O4
Molecular Weight441.30 g/mol
Exact Mass440.07
IUPAC Nameethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C2CCN(c3ccc(Br)cc3F)C2=O)C1
InChIInChI=1S/C19H22BrFN2O4/c1-2-27-19(26)12-4-3-8-22(11-12)17(24)14-7-9-23(18(14)25)16-6-5-13(20)10-15(16)21/h5-6,10,12,14H,2-4,7-9,11H2,1H3
InChIKeySPXQQEJCXTYCLU-UHFFFAOYSA-N
XLogP2.74
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[1-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46109661
ethyl 1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 43404470
ethyl (3R)-1-(2,4-difluorobenzoyl)piperidine-3-carboxylate
CID 81338657
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
ethyl 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 43409185
ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
ethyl 1-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 43840943
ethyl (3S)-1-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 93017526
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
ethyl (3R)-1-(5-bromo-2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 8777841
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate (CID 46159279) is ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C2CCN(c3ccc(Br)cc3F)C2=O)C1.
What is the InChIKey of ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is SPXQQEJCXTYCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O4/c1-2-27-19(26)12-4-3-8-22(11-12)17(24)14-7-9-23(18(14)25)16-6-5-13(20)10-15(16)21/h5-6,10,12,14H,2-4,7-9,11H2,1H3.
What are the key properties of ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 441.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46159279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).