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

C12H13ClN2O3 — CID 168509002

IUPAC4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C12H13ClN2O3/c13-5-7-3-11(16)15(6-7)10-4-8(12(17)18)1-2-9(10)14/h1-2,4,7H,3,5-6,14H2,(H,17,18)
InChIKeyLOEIQNGZBIIVIS-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.56
Rot. Bonds3

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

4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 168509002) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
PubChem CID168509002
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C12H13ClN2O3/c13-5-7-3-11(16)15(6-7)10-4-8(12(17)18)1-2-9(10)14/h1-2,4,7H,3,5-6,14H2,(H,17,18)
InChIKeyLOEIQNGZBIIVIS-UHFFFAOYSA-N
XLogP1.56
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.56
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-bromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508998
4-amino-3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502360
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
CID 168660594
1-(5-acetyl-2-bromophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507050
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682408
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
5-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168509330
3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4-ethylbenzoic acid
CID 168503896
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid (CID 168509002) is 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid is Nc1ccc(C(=O)O)cc1N1CC(CCl)CC1=O.
What is the InChIKey of 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is LOEIQNGZBIIVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-5-7-3-11(16)15(6-7)10-4-8(12(17)18)1-2-9(10)14/h1-2,4,7H,3,5-6,14H2,(H,17,18).
What are the key properties of 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 268.70 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168509002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).