methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate

C16H14ClN3O6 — CID 9003328

IUPACmethyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccnc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c1-9(15(21)19-11-4-3-7-18-14(11)17)26-13-6-5-10(16(22)25-2)8-12(13)20(23)24/h3-9H,1-2H3,(H,19,21)/t9-/m1/s1
InChIKeyYPHJHJJMUZGJPE-SECBINFHSA-N
MW379.76 g/mol
LogP2.84
Rot. Bonds6

About methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate

methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate (PubChem CID 9003328) has the molecular formula C16H14ClN3O6 and a molecular weight of 379.76 g/mol. Its IUPAC name is methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
PubChem CID9003328
Molecular FormulaC16H14ClN3O6
Molecular Weight379.76 g/mol
Exact Mass379.06
IUPAC Namemethyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
SMILESCOC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccnc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O6/c1-9(15(21)19-11-4-3-7-18-14(11)17)26-13-6-5-10(16(22)25-2)8-12(13)20(23)24/h3-9H,1-2H3,(H,19,21)/t9-/m1/s1
InChIKeyYPHJHJJMUZGJPE-SECBINFHSA-N
XLogP2.84
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-nitro-4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]oxybenzoate
CID 9003304
methyl 4-[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003263
(2S)-2-(4-acetyl-2-methoxyphenoxy)-N-(2-chloro-3-pyridinyl)propanamide
CID 8730513
methyl 4-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate
CID 9003341
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310072
(2S)-N-(2-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941027
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 8740378
methyl 4-[(7-chloroquinolin-8-yl)methoxy]-3-nitrobenzoate
CID 55753463
N-(2-chloro-3-pyridinyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560744
N-(2-chloro-3-pyridinyl)-2-[(2-cyano-3-pyridinyl)oxy]propanamide
CID 57062019
(2S)-N-(3-chloro-2-methylphenyl)-2-(4-methoxy-2-nitrophenoxy)propanamide
CID 8886627
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361701

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The IUPAC name of methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate (CID 9003328) is methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The canonical SMILES for methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate is COC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccnc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
The InChIKey is YPHJHJJMUZGJPE-SECBINFHSA-N. The full InChI is InChI=1S/C16H14ClN3O6/c1-9(15(21)19-11-4-3-7-18-14(11)17)26-13-6-5-10(16(22)25-2)8-12(13)20(23)24/h3-9H,1-2H3,(H,19,21)/t9-/m1/s1.
What are the key properties of methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate?
methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate has a molecular weight of 379.76 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]oxy-3-nitrobenzoate is sourced from PubChem (CID 9003328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).