[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate

C20H22N2O7 — CID 9124928

IUPAC[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)O[C@H](C)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O7/c1-4-28-18-11-16(22(25)26)15(10-17(18)27-3)20(24)29-13(2)19(23)21-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyWWLBEYNQDPOWCZ-CYBMUJFWSA-N
MW402.40 g/mol
LogP2.86
Rot. Bonds9

About [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 9124928) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID9124928
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)O[C@H](C)C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C20H22N2O7/c1-4-28-18-11-16(22(25)26)15(10-17(18)27-3)20(24)29-13(2)19(23)21-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m1/s1
InChIKeyWWLBEYNQDPOWCZ-CYBMUJFWSA-N
XLogP2.86
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.86
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

[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 46626102
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 8625879
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404702
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 55424793
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 43033492
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124956
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125131
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213694

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 9124928) is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)O[C@H](C)C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is WWLBEYNQDPOWCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-4-28-18-11-16(22(25)26)15(10-17(18)27-3)20(24)29-13(2)19(23)21-12-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 402.40 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 9124928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).