methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate

C18H18FNO4 — CID 44604177

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c1-24-18(21)11-16(13-5-3-2-4-6-13)17(12-20(22)23)14-7-9-15(19)10-8-14/h2-10,16-17H,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyYZXXYUMXEWHNBV-DLBZAZTESA-N
MW331.34 g/mol
LogP3.53
Rot. Bonds7

About methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate

methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate (PubChem CID 44604177) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
PubChem CID44604177
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
SMILESCOC(=O)C[C@@H](c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C18H18FNO4/c1-24-18(21)11-16(13-5-3-2-4-6-13)17(12-20(22)23)14-7-9-15(19)10-8-14/h2-10,16-17H,11-12H2,1H3/t16-,17+/m0/s1
InChIKeyYZXXYUMXEWHNBV-DLBZAZTESA-N
XLogP3.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
(3R)-3-(4-fluorophenyl)-4-nitro-1-phenylbutan-1-one
CID 102399044
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
ethyl (3R)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563659
ethyl (3S)-3-(4-fluorophenyl)-4-nitrobutanoate
CID 124563660
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate (CID 44604177) is methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate is COC(=O)C[C@@H](c1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate?
The InChIKey is YZXXYUMXEWHNBV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H18FNO4/c1-24-18(21)11-16(13-5-3-2-4-6-13)17(12-20(22)23)14-7-9-15(19)10-8-14/h2-10,16-17H,11-12H2,1H3/t16-,17+/m0/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate?
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate has a molecular weight of 331.34 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate is sourced from PubChem (CID 44604177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).