propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate

C20H19ClFNO5 — CID 101474413

IUPACpropan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate
SMILESCC(C)OC(=O)[C@@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C20H19ClFNO5/c1-13(2)28-19(25)20(22,18(24)14-8-4-3-5-9-14)16(12-23(26)27)15-10-6-7-11-17(15)21/h3-11,13,16H,12H2,1-2H3/t16-,20-/m0/s1
InChIKeyNUIPTTQBPHRYQS-JXFKEZNVSA-N
MW407.83 g/mol
LogP4.24
Rot. Bonds8

About propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate

propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate (PubChem CID 101474413) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate
PubChem CID101474413
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Namepropan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate
SMILESCC(C)OC(=O)[C@@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C20H19ClFNO5/c1-13(2)28-19(25)20(22,18(24)14-8-4-3-5-9-14)16(12-23(26)27)15-10-6-7-11-17(15)21/h3-11,13,16H,12H2,1-2H3/t16-,20-/m0/s1
InChIKeyNUIPTTQBPHRYQS-JXFKEZNVSA-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-(3-chlorobenzoyl)-2-fluoro-4-nitro-3-phenylbutanoate
CID 101474420
(2S)-2-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-2-fluoro-4-methyl-1-phenylpentane-1,3-dione
CID 142751399
(2S)-2-fluoro-2-[(1S)-1-(furan-2-yl)-2-nitroethyl]-1-phenylbutane-1,3-dione
CID 142751403
4-[(2R,3S)-3-benzoyl-3-fluoro-5-methyl-1-nitro-4-oxohexan-2-yl]benzonitrile
CID 122386457
[(E,4S)-4-(2-chlorophenyl)-1-ethoxy-5-nitro-1-oxopent-2-en-2-yl] benzoate
CID 53386632
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
(4R)-4-(2-chlorophenyl)-5-nitropentan-2-one
CID 132524338
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
ethyl (2S,3S)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135061873
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
CID 15940431

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate?
The IUPAC name of propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate (CID 101474413) is propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate.
What is the SMILES notation for propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate?
The canonical SMILES for propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate is CC(C)OC(=O)[C@@](F)(C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate?
The InChIKey is NUIPTTQBPHRYQS-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c1-13(2)28-19(25)20(22,18(24)14-8-4-3-5-9-14)16(12-23(26)27)15-10-6-7-11-17(15)21/h3-11,13,16H,12H2,1-2H3/t16-,20-/m0/s1.
What are the key properties of propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate?
propan-2-yl (2S,3R)-2-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate 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-benzoyl-3-(2-chlorophenyl)-2-fluoro-4-nitrobutanoate is sourced from PubChem (CID 101474413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).