methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate

C18H18N2O7 — CID 170883582

IUPACmethyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1ccc(CC(N)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7/c1-25-17(21)12-5-3-4-6-15(12)27-16-8-7-11(10-14(16)20(23)24)9-13(19)18(22)26-2/h3-8,10,13H,9,19H2,1-2H3
InChIKeyRANQCRFGJHPOGG-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.22
Rot. Bonds7

About methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate

methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate (PubChem CID 170883582) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate
PubChem CID170883582
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Namemethyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate
SMILESCOC(=O)c1ccccc1Oc1ccc(CC(N)C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O7/c1-25-17(21)12-5-3-4-6-15(12)27-16-8-7-11(10-14(16)20(23)24)9-13(19)18(22)26-2/h3-8,10,13H,9,19H2,1-2H3
InChIKeyRANQCRFGJHPOGG-UHFFFAOYSA-N
XLogP2.22
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate 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

3-[4-(2-methoxycarbonylphenoxy)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880648
methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
methyl 2-amino-5-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171237983
2-(4-acetyl-2-nitrophenoxy)benzamide
CID 9251324
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate
CID 59783791
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate
CID 15057050
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate?
The IUPAC name of methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate (CID 170883582) is methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate.
What is the SMILES notation for methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate?
The canonical SMILES for methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate is COC(=O)c1ccccc1Oc1ccc(CC(N)C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate?
The InChIKey is RANQCRFGJHPOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c1-25-17(21)12-5-3-4-6-15(12)27-16-8-7-11(10-14(16)20(23)24)9-13(19)18(22)26-2/h3-8,10,13H,9,19H2,1-2H3.
What are the key properties of methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate?
methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate has a molecular weight of 374.35 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate is sourced from PubChem (CID 170883582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).