[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate

C21H24N2O5 — CID 46661386

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24N2O5/c1-15-9-8-12-17(23(26)27)19(15)20(25)28-14-18(24)22(21(2,3)4)13-16-10-6-5-7-11-16/h5-12H,13-14H2,1-4H3
InChIKeyXUMUGICUFDGNFZ-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.89
Rot. Bonds6

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate (PubChem CID 46661386) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
PubChem CID46661386
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C21H24N2O5/c1-15-9-8-12-17(23(26)27)19(15)20(25)28-14-18(24)22(21(2,3)4)13-16-10-6-5-7-11-16/h5-12H,13-14H2,1-4H3
InChIKeyXUMUGICUFDGNFZ-UHFFFAOYSA-N
XLogP3.89
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.89
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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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate (CID 46661386) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate is Cc1cccc([N+](=O)[O-])c1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is XUMUGICUFDGNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-15-9-8-12-17(23(26)27)19(15)20(25)28-14-18(24)22(21(2,3)4)13-16-10-6-5-7-11-16/h5-12H,13-14H2,1-4H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate has a molecular weight of 384.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 46661386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).