methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate

C17H16N2O6 — CID 95630341

IUPACmethyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc(NC(=O)[C@H](OC)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-24-15(11-6-4-3-5-7-11)16(20)18-13-8-12(17(21)25-2)9-14(10-13)19(22)23/h3-10,15H,1-2H3,(H,18,20)/t15-/m1/s1
InChIKeyAQPPNCWGCILBPQ-OAHLLOKOSA-N
MW344.32 g/mol
LogP2.71
Rot. Bonds6

About methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate

methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate (PubChem CID 95630341) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
PubChem CID95630341
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate
SMILESCOC(=O)c1cc(NC(=O)[C@H](OC)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-24-15(11-6-4-3-5-7-11)16(20)18-13-8-12(17(21)25-2)9-14(10-13)19(22)23/h3-10,15H,1-2H3,(H,18,20)/t15-/m1/s1
InChIKeyAQPPNCWGCILBPQ-OAHLLOKOSA-N
XLogP2.71
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.71
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

2-methoxy-N-(4-nitrophenyl)-2-phenylacetamide
CID 2828422
methyl 3-[[(2S)-2-aminopropanoyl]amino]-5-nitrobenzoate;hydrochloride
CID 119290389
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-3-oxo-2-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 3394738
2-methoxy-N-(2-methyl-4-nitrophenyl)-2-phenylacetamide
CID 23790591
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
dimethyl 5-[(2-phenyl-2-phenylsulfanylacetyl)amino]benzene-1,3-dicarboxylate
CID 2862583
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
1-phenylpropyl N-(3,5-dinitrophenyl)carbamate
CID 2794109
methyl 3-nitro-5-[(2-phenylhydrazinyl)methyl]benzoate
CID 169384704
N-(4-anilinophenyl)-2-methoxy-2-phenylacetamide
CID 75415396

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate (CID 95630341) is methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate is COC(=O)c1cc(NC(=O)[C@H](OC)c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate?
The InChIKey is AQPPNCWGCILBPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-24-15(11-6-4-3-5-7-11)16(20)18-13-8-12(17(21)25-2)9-14(10-13)19(22)23/h3-10,15H,1-2H3,(H,18,20)/t15-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate?
methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate has a molecular weight of 344.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-5-nitrobenzoate is sourced from PubChem (CID 95630341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).