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

C14H16BrNO3 — CID 102766202

IUPACmethyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(C)CC2=O)c(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-9-5-13(17)16(7-9)8-11-4-3-10(6-12(11)15)14(18)19-2/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyPXOPOSRIBQZJTR-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.60
Rot. Bonds3

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

methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 102766202) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID102766202
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(C)CC2=O)c(Br)c1
InChIInChI=1S/C14H16BrNO3/c1-9-5-13(17)16(7-9)8-11-4-3-10(6-12(11)15)14(18)19-2/h3-4,6,9H,5,7-8H2,1-2H3
InChIKeyPXOPOSRIBQZJTR-UHFFFAOYSA-N
XLogP2.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
methyl 3-bromo-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzoate
CID 86317568
methyl 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzoate
CID 102767879
3-amino-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzamide
CID 63103190
methyl 2-fluoro-5-hydroxy-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 118454827
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-bromobenzoate
CID 102767828
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
methyl 3-bromo-4-[(4,4-dimethylpiperidin-1-yl)methyl]benzoate
CID 102767604

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate (CID 102766202) is methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CC(C)CC2=O)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is PXOPOSRIBQZJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-5-13(17)16(7-9)8-11-4-3-10(6-12(11)15)14(18)19-2/h3-4,6,9H,5,7-8H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate?
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 326.19 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 102766202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).