[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate

C17H17NO5 — CID 8998595

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17NO5/c1-12(14-6-4-8-16(10-14)18(20)21)23-17(19)15-7-3-5-13(9-15)11-22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyQDBHAUXAQNTQMK-GFCCVEGCSA-N
MW315.33 g/mol
LogP3.66
Rot. Bonds6

About [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate

[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate (PubChem CID 8998595) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
PubChem CID8998595
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
SMILESCOCc1cccc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H17NO5/c1-12(14-6-4-8-16(10-14)18(20)21)23-17(19)15-7-3-5-13(9-15)11-22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyQDBHAUXAQNTQMK-GFCCVEGCSA-N
XLogP3.66
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
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'}

Analyze [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)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

1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958360
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
CID 18092152
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
[1-(dimethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 55392843
[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065153
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 8998609
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate (CID 8998595) is [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate is COCc1cccc(C(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate?
The InChIKey is QDBHAUXAQNTQMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17NO5/c1-12(14-6-4-8-16(10-14)18(20)21)23-17(19)15-7-3-5-13(9-15)11-22-2/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate?
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate has a molecular weight of 315.33 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate is sourced from PubChem (CID 8998595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).