2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid

C13H14Cl2N2O3 — CID 82833380

IUPAC2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid
SMILESNc1c(Cl)cc(C(=O)N2CCC(CC(=O)O)C2)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-9-4-8(5-10(15)12(9)16)13(20)17-2-1-7(6-17)3-11(18)19/h4-5,7H,1-3,6,16H2,(H,18,19)
InChIKeySXFLBLZPPATLLC-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.51
Rot. Bonds3

About 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid

2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid (PubChem CID 82833380) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid
PubChem CID82833380
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid
SMILESNc1c(Cl)cc(C(=O)N2CCC(CC(=O)O)C2)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-9-4-8(5-10(15)12(9)16)13(20)17-2-1-7(6-17)3-11(18)19/h4-5,7H,1-3,6,16H2,(H,18,19)
InChIKeySXFLBLZPPATLLC-UHFFFAOYSA-N
XLogP2.51
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3,5-dichlorophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112548037
(4-amino-3,5-dichlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115869589
2-[1-(3-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]acetic acid
CID 82875827
(4-amino-3,5-dichlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82813283
(4-amino-3,5-dichlorophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901173
2-[1-(5-iodothiophene-3-carbonyl)pyrrolidin-3-yl]acetic acid
CID 79684794
2-[1-(4-aminobenzoyl)piperidin-3-yl]acetic acid
CID 62690994
1-(4-amino-3,5-dichlorobenzoyl)piperidine-3-carboxamide
CID 82832980
(4-amino-3,5-dichlorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 82832883
2-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 107938177
(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796674
(4-amino-3,5-dichlorophenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 82833278

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid (CID 82833380) is 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid is Nc1c(Cl)cc(C(=O)N2CCC(CC(=O)O)C2)cc1Cl.
What is the InChIKey of 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is SXFLBLZPPATLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-9-4-8(5-10(15)12(9)16)13(20)17-2-1-7(6-17)3-11(18)19/h4-5,7H,1-3,6,16H2,(H,18,19).
What are the key properties of 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid?
2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 317.17 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-3,5-dichlorobenzoyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 82833380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).