[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate

C17H14Cl2N2O5 — CID 7768307

IUPAC[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O5/c1-10(11-5-6-14(18)15(19)8-11)20-16(22)9-26-17(23)12-3-2-4-13(7-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m1/s1
InChIKeyQTUOAQSJNDJMQY-SNVBAGLBSA-N
MW397.21 g/mol
LogP3.94
Rot. Bonds6

About [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate

[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7768307) has the molecular formula C17H14Cl2N2O5 and a molecular weight of 397.21 g/mol. Its IUPAC name is [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID7768307
Molecular FormulaC17H14Cl2N2O5
Molecular Weight397.21 g/mol
Exact Mass396.03
IUPAC Name[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H14Cl2N2O5/c1-10(11-5-6-14(18)15(19)8-11)20-16(22)9-26-17(23)12-3-2-4-13(7-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m1/s1
InChIKeyQTUOAQSJNDJMQY-SNVBAGLBSA-N
XLogP3.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 46789450
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549671
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 8532627
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7866022
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785802

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate (CID 7768307) is [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate is C[C@@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is QTUOAQSJNDJMQY-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H14Cl2N2O5/c1-10(11-5-6-14(18)15(19)8-11)20-16(22)9-26-17(23)12-3-2-4-13(7-12)21(24)25/h2-8,10H,9H2,1H3,(H,20,22)/t10-/m1/s1.
What are the key properties of [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 397.21 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7768307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).