methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate

C13H15BrN2O3 — CID 168659522

IUPACmethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
SMILESCOC(=O)c1cccc(Br)c1N1CC(CN)CC1=O
InChIInChI=1S/C13H15BrN2O3/c1-19-13(18)9-3-2-4-10(14)12(9)16-7-8(6-15)5-11(16)17/h2-4,8H,5-7,15H2,1H3
InChIKeyXVROJURIZUGDMC-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.55
Rot. Bonds3

About methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate

methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate (PubChem CID 168659522) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
PubChem CID168659522
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Namemethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
SMILESCOC(=O)c1cccc(Br)c1N1CC(CN)CC1=O
InChIInChI=1S/C13H15BrN2O3/c1-19-13(18)9-3-2-4-10(14)12(9)16-7-8(6-15)5-11(16)17/h2-4,8H,5-7,15H2,1H3
InChIKeyXVROJURIZUGDMC-UHFFFAOYSA-N
XLogP1.55
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
CID 168660554
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675587
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
1-(2,6-dibromophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671218
4-(aminomethyl)-1-(2-chloro-6-methoxyphenyl)pyrrolidin-2-one
CID 168659664
methyl 1-(2-chloro-6-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693366
methyl 3-chloro-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684395

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate (CID 168659522) is methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate is COC(=O)c1cccc(Br)c1N1CC(CN)CC1=O.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate?
The InChIKey is XVROJURIZUGDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-19-13(18)9-3-2-4-10(14)12(9)16-7-8(6-15)5-11(16)17/h2-4,8H,5-7,15H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate?
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate has a molecular weight of 327.18 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate is sourced from PubChem (CID 168659522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).