methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate

C18H17ClN2O6 — CID 9003341

IUPACmethyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O6/c1-11(17(22)20-10-13-5-3-4-6-14(13)19)27-16-8-7-12(18(23)26-2)9-15(16)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyFEQIYXMUCZFUND-NSHDSACASA-N
MW392.80 g/mol
LogP3.12
Rot. Bonds7

About methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate

methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate (PubChem CID 9003341) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
PubChem CID9003341
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Namemethyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O6/c1-11(17(22)20-10-13-5-3-4-6-14(13)19)27-16-8-7-12(18(23)26-2)9-15(16)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeyFEQIYXMUCZFUND-NSHDSACASA-N
XLogP3.12
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972668
methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate
CID 9003304
methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003328
2-(2-chlorophenyl)-1-(4-methoxy-3-nitrophenyl)ethanone
CID 61056876
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
4-[(2-chlorophenyl)methylamino]-N'-[2-(2-fluorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 55342062
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003263
N-[(2-chlorophenyl)methyl]-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473645
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
2-(4-acetylphenoxy)-N-[(2-chlorophenyl)methyl]propanamide
CID 17399319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The IUPAC name of methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate (CID 9003341) is methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate is COC(=O)c1ccc(O[C@@H](C)C(=O)NCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The InChIKey is FEQIYXMUCZFUND-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-11(17(22)20-10-13-5-3-4-6-14(13)19)27-16-8-7-12(18(23)26-2)9-15(16)21(24)25/h3-9,11H,10H2,1-2H3,(H,20,22)/t11-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate has a molecular weight of 392.80 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate is sourced from PubChem (CID 9003341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).