[2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

C12H12Cl2N2O3 — CID 2098298

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESNc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C12H12Cl2N2O3/c13-6-3-8(11(15)9(14)4-6)12(18)19-5-10(17)16-7-1-2-7/h3-4,7H,1-2,5,15H2,(H,16,17)
InChIKeyYEYSLRQBMXNGCW-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.01
Rot. Bonds4

About [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate

[2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (PubChem CID 2098298) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
PubChem CID2098298
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
SMILESNc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1
InChIInChI=1S/C12H12Cl2N2O3/c13-6-3-8(11(15)9(14)4-6)12(18)19-5-10(17)16-7-1-2-7/h3-4,7H,1-2,5,15H2,(H,16,17)
InChIKeyYEYSLRQBMXNGCW-UHFFFAOYSA-N
XLogP2.01
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Oxo-2-pyrrolidin-1-ylethyl) 2-amino-3,5-dichlorobenzoate
CID 2371630
(2-Amino-2-oxoethyl) 2-amino-3,5-dichlorobenzoate
CID 2389454
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2390725
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2399414
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2627495
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-amino-3,5-dichlorobenzoate
CID 3472299
[2-[(2,4-Dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 3524175
(2-Morpholin-4-yl-2-oxoethyl) 2-amino-3,5-dichlorobenzoate
CID 2095375
[2-(Cyclopropylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2097830
[2-(Cyclohexylamino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 5185520
[2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2106737
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2371635

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate (CID 2098298) is [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
The InChIKey is YEYSLRQBMXNGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c13-6-3-8(11(15)9(14)4-6)12(18)19-5-10(17)16-7-1-2-7/h3-4,7H,1-2,5,15H2,(H,16,17).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate has a molecular weight of 303.14 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate is sourced from PubChem (CID 2098298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).