[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate

C19H20N2O5 — CID 2502177

IUPAC[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-3-13(2)16-6-4-5-7-17(16)20-18(22)12-26-19(23)14-8-10-15(11-9-14)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyXSHHDGMVIKHTQV-CYBMUJFWSA-N
MW356.38 g/mol
LogP3.90
Rot. Bonds7

About [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate

[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2502177) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID2502177
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate
SMILESCC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-3-13(2)16-6-4-5-7-17(16)20-18(22)12-26-19(23)14-8-10-15(11-9-14)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyXSHHDGMVIKHTQV-CYBMUJFWSA-N
XLogP3.90
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.90
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

[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365150
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-tert-butylbenzoate
CID 2365149
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390600
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838504
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512645
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379257
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 16595342
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811923
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(methylamino)benzoate
CID 7671256
N-(2-butan-2-ylphenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192963
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616356

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate (CID 2502177) is [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate is CC[C@@H](C)c1ccccc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is XSHHDGMVIKHTQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-13(2)16-6-4-5-7-17(16)20-18(22)12-26-19(23)14-8-10-15(11-9-14)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate?
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 356.38 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2502177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).