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

C20H22N2O5 — CID 2619365

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-20(2,3)21(13-15-9-5-4-6-10-15)18(23)14-27-19(24)16-11-7-8-12-17(16)22(25)26/h4-12H,13-14H2,1-3H3
InChIKeyFKVHKWTZUSRRFA-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.58
Rot. Bonds6

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

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 2619365) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID2619365
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-20(2,3)21(13-15-9-5-4-6-10-15)18(23)14-27-19(24)16-11-7-8-12-17(16)22(25)26/h4-12H,13-14H2,1-3H3
InChIKeyFKVHKWTZUSRRFA-UHFFFAOYSA-N
XLogP3.58
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.58
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

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564310
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661386
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
[2-(benzylamino)-2-oxoethyl] 2-nitrobenzoate
CID 2619575
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 46660738
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681447
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827373
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 2407451
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate (CID 2619365) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is FKVHKWTZUSRRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-20(2,3)21(13-15-9-5-4-6-10-15)18(23)14-27-19(24)16-11-7-8-12-17(16)22(25)26/h4-12H,13-14H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.58, 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-nitrobenzoate is sourced from PubChem (CID 2619365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).