methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate

C13H13BrClNO3 — CID 168507344

IUPACmethyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(Br)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C13H13BrClNO3/c1-19-13(18)9-2-3-10(14)11(5-9)16-7-8(6-15)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3
InChIKeyRBYQUSDFOQMFAG-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.83
Rot. Bonds3

About methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate

methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168507344) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168507344
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Namemethyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(Br)c(N2CC(CCl)CC2=O)c1
InChIInChI=1S/C13H13BrClNO3/c1-19-13(18)9-2-3-10(14)11(5-9)16-7-8(6-15)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3
InChIKeyRBYQUSDFOQMFAG-UHFFFAOYSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]thiophene-3-carboxylate
CID 168507386
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168507344) is methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(Br)c(N2CC(CCl)CC2=O)c1.
What is the InChIKey of methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is RBYQUSDFOQMFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c1-19-13(18)9-2-3-10(14)11(5-9)16-7-8(6-15)4-12(16)17/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 346.61 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168507344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).