ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate

C13H18N2O5 — CID 134918536

IUPACethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-4-20-13(16)12(9(2)15(17)18)14-10-5-7-11(19-3)8-6-10/h5-9,12,14H,4H2,1-3H3/t9-,12+/m1/s1
InChIKeyJWVITHJCNLLZEH-SKDRFNHKSA-N
MW282.30 g/mol
LogP1.70
Rot. Bonds7

About ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate

ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate (PubChem CID 134918536) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
PubChem CID134918536
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
SMILESCCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-4-20-13(16)12(9(2)15(17)18)14-10-5-7-11(19-3)8-6-10/h5-9,12,14H,4H2,1-3H3/t9-,12+/m1/s1
InChIKeyJWVITHJCNLLZEH-SKDRFNHKSA-N
XLogP1.70
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methylanilino)-3-nitrobutanoate
CID 135044447
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005
ethyl (2S,3R)-3,5-dihydroxy-2-(4-methoxyanilino)-4-oxopentanoate
CID 24805796
ethyl 3-benzoyl-2-(4-methoxyanilino)-4-methylpentanoate
CID 75046363
ethyl (2R,3R)-3-acetyl-6-chloro-2-(4-methoxyanilino)hexanoate
CID 90747812
3-ethyl-2-(4-methoxyanilino)pentanamide
CID 61317708
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
methyl (2R,3S)-3-amino-2-(4-methoxyanilino)butanoate
CID 10105611

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate?
The IUPAC name of ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate (CID 134918536) is ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate.
What is the SMILES notation for ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate?
The canonical SMILES for ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate is CCOC(=O)[C@@H](Nc1ccc(OC)cc1)[C@@H](C)[N+](=O)[O-].
What is the InChIKey of ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate?
The InChIKey is JWVITHJCNLLZEH-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-20-13(16)12(9(2)15(17)18)14-10-5-7-11(19-3)8-6-10/h5-9,12,14H,4H2,1-3H3/t9-,12+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate?
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate has a molecular weight of 282.30 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate is sourced from PubChem (CID 134918536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).