[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate

C17H15ClN2O5 — CID 7476753

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O5/c1-11(12-5-7-14(18)8-6-12)19-16(21)10-25-17(22)13-3-2-4-15(9-13)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyHEKWIDQNDNWOCU-NSHDSACASA-N
MW362.77 g/mol
LogP3.28
Rot. Bonds6

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate (PubChem CID 7476753) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
PubChem CID7476753
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O5/c1-11(12-5-7-14(18)8-6-12)19-16(21)10-25-17(22)13-3-2-4-15(9-13)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyHEKWIDQNDNWOCU-NSHDSACASA-N
XLogP3.28
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.28
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'}

Analyze [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768307
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 7785917
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 55314955
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
CID 2616658
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 7866101
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-(3-methylbutylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2622497
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 55459434
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 9-oxofluorene-2-carboxylate
CID 55505330
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate (CID 7476753) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate is C[C@H](NC(=O)COC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
The InChIKey is HEKWIDQNDNWOCU-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-11(12-5-7-14(18)8-6-12)19-16(21)10-25-17(22)13-3-2-4-15(9-13)20(23)24/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate has a molecular weight of 362.77 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate is sourced from PubChem (CID 7476753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).