(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate

C14H16Cl2N2O3 — CID 61322937

IUPAC(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCCCC2)cc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O3/c15-10-6-9(7-11(17)13(10)16)14(20)21-8-12(19)18-4-2-1-3-5-18/h6-7H,1-5,8,17H2
InChIKeyOUVASDAXCAOPHC-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.74
Rot. Bonds3

About (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate

(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate (PubChem CID 61322937) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate
PubChem CID61322937
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)N2CCCCC2)cc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O3/c15-10-6-9(7-11(17)13(10)16)14(20)21-8-12(19)18-4-2-1-3-5-18/h6-7H,1-5,8,17H2
InChIKeyOUVASDAXCAOPHC-UHFFFAOYSA-N
XLogP2.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
(2-oxo-2-piperidin-1-ylethyl) 5,6-dichloropyridine-3-carboxylate
CID 4112626
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968028
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 4828916
[2-(azepan-1-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 23791825
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
(2-oxo-2-pyrrolidin-1-ylethyl) 2-chloropyridine-4-carboxylate
CID 23773721
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
[2-(azepan-1-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23935201

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate (CID 61322937) is (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate is Nc1cc(C(=O)OCC(=O)N2CCCCC2)cc(Cl)c1Cl.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate?
The InChIKey is OUVASDAXCAOPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-10-6-9(7-11(17)13(10)16)14(20)21-8-12(19)18-4-2-1-3-5-18/h6-7H,1-5,8,17H2.
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate?
(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate has a molecular weight of 331.20 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 61322937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).