methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C12H10BrClFNO3 — CID 168694430

IUPACmethyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(F)c(Br)cc2Cl)C1
InChIInChI=1S/C12H10BrClFNO3/c1-19-12(18)6-2-11(17)16(5-6)10-4-9(15)7(13)3-8(10)14/h3-4,6H,2,5H2,1H3
InChIKeyBYJAFPOSTSZCDQ-UHFFFAOYSA-N
MW350.57 g/mol
LogP2.77
Rot. Bonds2

About methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694430) has the molecular formula C12H10BrClFNO3 and a molecular weight of 350.57 g/mol. Its IUPAC name is methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694430
Molecular FormulaC12H10BrClFNO3
Molecular Weight350.57 g/mol
Exact Mass348.95
IUPAC Namemethyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(F)c(Br)cc2Cl)C1
InChIInChI=1S/C12H10BrClFNO3/c1-19-12(18)6-2-11(17)16(5-6)10-4-9(15)7(13)3-8(10)14/h3-4,6H,2,5H2,1H3
InChIKeyBYJAFPOSTSZCDQ-UHFFFAOYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.57
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
methyl 1-(2-chloro-4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694855
methyl 1-(2-amino-4,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694490
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
methyl 1-(5-chloro-4-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694517
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693461
methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693295
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694430) is methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(F)c(Br)cc2Cl)C1.
What is the InChIKey of methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BYJAFPOSTSZCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFNO3/c1-19-12(18)6-2-11(17)16(5-6)10-4-9(15)7(13)3-8(10)14/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 350.57 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).