[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate

C18H16N2O5 — CID 8854837

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O5/c1-12(15-4-3-5-16(10-15)20(22)23)25-18(21)13(2)24-17-8-6-14(11-19)7-9-17/h3-10,12-13H,1-2H3/t12-,13+/m1/s1
InChIKeyGSNHOMFNOOPFNL-OLZOCXBDSA-N
MW340.34 g/mol
LogP3.54
Rot. Bonds6

About [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate

[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 8854837) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID8854837
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N2O5/c1-12(15-4-3-5-16(10-15)20(22)23)25-18(21)13(2)24-17-8-6-14(11-19)7-9-17/h3-10,12-13H,1-2H3/t12-,13+/m1/s1
InChIKeyGSNHOMFNOOPFNL-OLZOCXBDSA-N
XLogP3.54
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
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

[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 8942354
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636146
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983907
3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile
CID 8978383
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984294
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8636414
(2R)-2-(4-cyanophenoxy)-N-(4-nitrophenyl)propanamide
CID 7832898
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
3-(4-cyanophenyl)-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47023587
3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 94034612
2-[1-(3-nitrophenyl)ethoxy]benzonitrile
CID 18090993
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487236

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 8854837) is [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is GSNHOMFNOOPFNL-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-12(15-4-3-5-16(10-15)20(22)23)25-18(21)13(2)24-17-8-6-14(11-19)7-9-17/h3-10,12-13H,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 340.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8854837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).