propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate

C20H19ClFNO5 — CID 101474420

IUPACpropan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate
SMILESCC(C)OC(=O)[C@@](F)(C(=O)c1cccc(Cl)c1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H19ClFNO5/c1-13(2)28-19(25)20(22,18(24)15-9-6-10-16(21)11-15)17(12-23(26)27)14-7-4-3-5-8-14/h3-11,13,17H,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyDLSPSEDPVQIDCS-PXNSSMCTSA-N
MW407.83 g/mol
LogP4.24
Rot. Bonds8

About propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate

propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate (PubChem CID 101474420) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate
PubChem CID101474420
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Namepropan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate
SMILESCC(C)OC(=O)[C@@](F)(C(=O)c1cccc(Cl)c1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C20H19ClFNO5/c1-13(2)28-19(25)20(22,18(24)15-9-6-10-16(21)11-15)17(12-23(26)27)14-7-4-3-5-8-14/h3-11,13,17H,12H2,1-2H3/t17-,20-/m0/s1
InChIKeyDLSPSEDPVQIDCS-PXNSSMCTSA-N
XLogP4.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate
CID 101474413
(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
CID 142751399
4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
CID 122386457
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
dimethyl 2-fluoro-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 102507838
(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione
CID 142751403
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
CID 102216457
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
[1-(3-chlorophenyl)-2-nitroethoxy]-triethylsilane
CID 22021350
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
methyl (2R,3S)-2-acetyl-2-fluoro-3-(4-fluorophenyl)-4-nitrobutanoate
CID 101468424

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate?
The IUPAC name of propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate (CID 101474420) is propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate.
What is the SMILES notation for propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate?
The canonical SMILES for propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate is CC(C)OC(=O)[C@@](F)(C(=O)c1cccc(Cl)c1)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate?
The InChIKey is DLSPSEDPVQIDCS-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c1-13(2)28-19(25)20(22,18(24)15-9-6-10-16(21)11-15)17(12-23(26)27)14-7-4-3-5-8-14/h3-11,13,17H,12H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate?
propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate has a molecular weight of 407.83 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,3R)-2-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate is sourced from PubChem (CID 101474420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).