[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate

C20H22N2O5 — CID 7476706

IUPAC[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O5/c1-4-13(2)17-10-5-6-11-18(17)21-19(23)14(3)27-20(24)15-8-7-9-16(12-15)22(25)26/h5-14H,4H2,1-3H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyXSLLTGTUHDNEOQ-UONOGXRCSA-N
MW370.41 g/mol
LogP4.29
Rot. Bonds7

About [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate

[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate (PubChem CID 7476706) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
PubChem CID7476706
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O5/c1-4-13(2)17-10-5-6-11-18(17)21-19(23)14(3)27-20(24)15-8-7-9-16(12-15)22(25)26/h5-14H,4H2,1-3H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyXSLLTGTUHDNEOQ-UONOGXRCSA-N
XLogP4.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.29
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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Launch Full Analysis

Related Compounds

[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7476705
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483610
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612372
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678417
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55320047
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838877
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7477826
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46790038
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797302
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797305
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751744

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate (CID 7476706) is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The canonical SMILES for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate?
The InChIKey is XSLLTGTUHDNEOQ-UONOGXRCSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-13(2)17-10-5-6-11-18(17)21-19(23)14(3)27-20(24)15-8-7-9-16(12-15)22(25)26/h5-14H,4H2,1-3H3,(H,21,23)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate?
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-nitrobenzoate is sourced from PubChem (CID 7476706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).