[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate

C17H15FN2O5 — CID 7843387

IUPAC[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O5/c1-11(12-5-7-14(18)8-6-12)25-16(21)10-19-17(22)13-3-2-4-15(9-13)20(23)24/h2-9,11H,10H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyJGWMSZGCDXHUSO-LLVKDONJSA-N
MW346.31 g/mol
LogP2.77
Rot. Bonds6

About [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate

[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 7843387) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID7843387
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O5/c1-11(12-5-7-14(18)8-6-12)25-16(21)10-19-17(22)13-3-2-4-15(9-13)20(23)24/h2-9,11H,10H2,1H3,(H,19,22)/t11-/m1/s1
InChIKeyJGWMSZGCDXHUSO-LLVKDONJSA-N
XLogP2.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-difluorophenyl)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 55910145
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-nitrobenzamide
CID 110888918
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269567
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 7899184
N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269570
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 8748919
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 7843387) is [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate is C[C@@H](OC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is JGWMSZGCDXHUSO-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15FN2O5/c1-11(12-5-7-14(18)8-6-12)25-16(21)10-19-17(22)13-3-2-4-15(9-13)20(23)24/h2-9,11H,10H2,1H3,(H,19,22)/t11-/m1/s1.
What are the key properties of [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 346.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7843387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).