3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid

C12H13BrN2O3 — CID 168506006

IUPAC3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)cc(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C12H13BrN2O3/c13-5-7-1-11(16)15(6-7)10-3-8(12(17)18)2-9(14)4-10/h2-4,7H,1,5-6,14H2,(H,17,18)
InChIKeyVCJBULASTZGHRZ-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.71
Rot. Bonds3

About 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid

3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 168506006) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
PubChem CID168506006
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)cc(N2CC(CBr)CC2=O)c1
InChIInChI=1S/C12H13BrN2O3/c13-5-7-1-11(16)15(6-7)10-3-8(12(17)18)2-9(14)4-10/h2-4,7H,1,5-6,14H2,(H,17,18)
InChIKeyVCJBULASTZGHRZ-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168504244
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 168503934

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid (CID 168506006) is 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid is Nc1cc(C(=O)O)cc(N2CC(CBr)CC2=O)c1.
What is the InChIKey of 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is VCJBULASTZGHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-5-7-1-11(16)15(6-7)10-3-8(12(17)18)2-9(14)4-10/h2-4,7H,1,5-6,14H2,(H,17,18).
What are the key properties of 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 313.15 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168506006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).