[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate

C20H21NO5 — CID 7866133

IUPAC[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21NO5/c1-13(18(22)14-8-10-16(11-9-14)20(2,3)4)26-19(23)15-6-5-7-17(12-15)21(24)25/h5-13H,1-4H3/t13-/m0/s1
InChIKeyGHBMFXLJNZNODU-ZDUSSCGKSA-N
MW355.39 g/mol
LogP4.32
Rot. Bonds5

About [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 7866133) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID7866133
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESC[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H21NO5/c1-13(18(22)14-8-10-16(11-9-14)20(2,3)4)26-19(23)15-6-5-7-17(12-15)21(24)25/h5-13H,1-4H3/t13-/m0/s1
InChIKeyGHBMFXLJNZNODU-ZDUSSCGKSA-N
XLogP4.32
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
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

[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476756
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513587
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(3-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1203794
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866140
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723640
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7769143
N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 8573555
N-[1-(4-tert-butylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3383793

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate (CID 7866133) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate is C[C@H](OC(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is GHBMFXLJNZNODU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21NO5/c1-13(18(22)14-8-10-16(11-9-14)20(2,3)4)26-19(23)15-6-5-7-17(12-15)21(24)25/h5-13H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 355.39 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 7866133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).