3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid

C12H13BrN2O3 — CID 168660591

IUPAC3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
SMILESNCC1CC(=O)N(c2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C12H13BrN2O3/c13-9-2-1-8(12(17)18)4-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6,14H2,(H,17,18)
InChIKeyLEVVTWMSSJQALW-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.46
Rot. Bonds3

About 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid (PubChem CID 168660591) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
PubChem CID168660591
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
SMILESNCC1CC(=O)N(c2cc(C(=O)O)ccc2Br)C1
InChIInChI=1S/C12H13BrN2O3/c13-9-2-1-8(12(17)18)4-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6,14H2,(H,17,18)
InChIKeyLEVVTWMSSJQALW-UHFFFAOYSA-N
XLogP1.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
CID 168660594
4-(aminomethyl)-1-[2-bromo-5-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660569
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168660752
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
3-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660614
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682408
methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-bromopyridine-2-carboxylic acid
CID 168661089

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid?
The IUPAC name of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid (CID 168660591) is 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid.
What is the SMILES notation for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid?
The canonical SMILES for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid is NCC1CC(=O)N(c2cc(C(=O)O)ccc2Br)C1.
What is the InChIKey of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid?
The InChIKey is LEVVTWMSSJQALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-2-1-8(12(17)18)4-10(9)15-6-7(5-14)3-11(15)16/h1-2,4,7H,3,5-6,14H2,(H,17,18).
What are the key properties of 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid?
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid has a molecular weight of 313.15 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid is sourced from PubChem (CID 168660591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).