methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C13H14BrNO4 — CID 168693461

IUPACmethyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(Br)ccc2OC)C1
InChIInChI=1S/C13H14BrNO4/c1-18-11-4-3-9(14)6-10(11)15-7-8(5-12(15)16)13(17)19-2/h3-4,6,8H,5,7H2,1-2H3
InChIKeyLKRLRLUVAPHWLQ-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.98
Rot. Bonds3

About methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693461) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693461
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namemethyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(Br)ccc2OC)C1
InChIInChI=1S/C13H14BrNO4/c1-18-11-4-3-9(14)6-10(11)15-7-8(5-12(15)16)13(17)19-2/h3-4,6,8H,5,7H2,1-2H3
InChIKeyLKRLRLUVAPHWLQ-UHFFFAOYSA-N
XLogP1.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-1-(5-amino-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075968
methyl 1-(5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693467
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
methyl 1-(4-bromo-2-cyanophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694787
methyl 1-(4-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693419
methyl 1-[(3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylate
CID 9396744
methyl 1-(2,4-dichloro-5-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693415
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
(7-methoxynaphthalen-2-yl) 1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059713
methyl 1-(5-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693752
methyl 1-(6-bromo-2-methoxy-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693487
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 168693461) is methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(Br)ccc2OC)C1.
What is the InChIKey of methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LKRLRLUVAPHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-18-11-4-3-9(14)6-10(11)15-7-8(5-12(15)16)13(17)19-2/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 328.16 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).