[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate

C18H18N2O6 — CID 7833634

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
SMILESC[C@H](Oc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-12(17(21)19-15-10-6-7-11-16(15)20(23)24)26-18(22)13(2)25-14-8-4-3-5-9-14/h3-13H,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyWOGIEERVOMQDQH-OLZOCXBDSA-N
MW358.35 g/mol
LogP2.93
Rot. Bonds7

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate (PubChem CID 7833634) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
PubChem CID7833634
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
SMILESC[C@H](Oc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-12(17(21)19-15-10-6-7-11-16(15)20(23)24)26-18(22)13(2)25-14-8-4-3-5-9-14/h3-13H,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyWOGIEERVOMQDQH-OLZOCXBDSA-N
XLogP2.93
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-N-(2-nitrophenyl)-2-(4-phenylphenoxy)propanamide
CID 7212772
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803
2-(4-ethoxyphenoxy)-N-(2-nitrophenyl)propanamide
CID 53267271
2-(4-bromophenoxy)-N-(2-nitrophenyl)propanamide
CID 2953745
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772836
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833581
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(benzenesulfonamido)propanoate
CID 55326441
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 7950334
(2S)-N-(4-chloro-2-nitrophenyl)-2-phenoxypropanamide
CID 7453838
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984717
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate (CID 7833634) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate is C[C@H](Oc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate?
The InChIKey is WOGIEERVOMQDQH-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(17(21)19-15-10-6-7-11-16(15)20(23)24)26-18(22)13(2)25-14-8-4-3-5-9-14/h3-13H,1-2H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate has a molecular weight of 358.35 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate is sourced from PubChem (CID 7833634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).