[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

C19H20N2O7 — CID 7381954

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O7/c1-12(18(22)20-11-13-4-7-15(26-2)8-5-13)28-19(23)14-6-9-17(27-3)16(10-14)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyTZQUCKFIFNHNBT-GFCCVEGCSA-N
MW388.38 g/mol
LogP2.47
Rot. Bonds8

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (PubChem CID 7381954) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
PubChem CID7381954
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O7/c1-12(18(22)20-11-13-4-7-15(26-2)8-5-13)28-19(23)14-6-9-17(27-3)16(10-14)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m1/s1
InChIKeyTZQUCKFIFNHNBT-GFCCVEGCSA-N
XLogP2.47
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 18075875
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381956
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18075857
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 46620282
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785878
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7284211
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (CID 7381954) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The InChIKey is TZQUCKFIFNHNBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-12(18(22)20-11-13-4-7-15(26-2)8-5-13)28-19(23)14-6-9-17(27-3)16(10-14)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)/t12-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate has a molecular weight of 388.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7381954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).