[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate

C17H15ClN2O5 — CID 2616658

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClN2O5/c1-11(12-5-3-2-4-6-12)19-16(21)10-25-17(22)14-8-7-13(20(23)24)9-15(14)18/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyGMKSWIWWTAHBEU-NSHDSACASA-N
MW362.77 g/mol
LogP3.28
Rot. Bonds6

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate (PubChem CID 2616658) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
PubChem CID2616658
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C17H15ClN2O5/c1-11(12-5-3-2-4-6-12)19-16(21)10-25-17(22)14-8-7-13(20(23)24)9-15(14)18/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyGMKSWIWWTAHBEU-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'}

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Related Compounds

[2-oxo-2-(1-phenylethylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 18073814
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-chloro-4-nitrobenzoate
CID 2616496
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7891659
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7405666
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-chloro-5-nitrobenzoate
CID 7594554
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[(1R)-1-phenylethyl] 2-chloro-4-nitrobenzoate
CID 2195552
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503150
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524366

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate (CID 2616658) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate is C[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate?
The InChIKey is GMKSWIWWTAHBEU-NSHDSACASA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-11(12-5-3-2-4-6-12)19-16(21)10-25-17(22)14-8-7-13(20(23)24)9-15(14)18/h2-9,11H,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-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-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 2616658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).