[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate

C16H24N2O4 — CID 145084820

IUPAC[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
SMILESCCC(C)(C)N(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C16H24N2O4/c1-7-16(5,6)18(15(2,3)4)22-14(19)12-8-10-13(11-9-12)17(20)21/h8-11H,7H2,1-6H3
InChIKeyIJFZNQVIFWKNDJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.96
Rot. Bonds5

About [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate

[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate (PubChem CID 145084820) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
PubChem CID145084820
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
SMILESCCC(C)(C)N(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C16H24N2O4/c1-7-16(5,6)18(15(2,3)4)22-14(19)12-8-10-13(11-9-12)17(20)21/h8-11H,7H2,1-6H3
InChIKeyIJFZNQVIFWKNDJ-UHFFFAOYSA-N
XLogP3.96
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.96
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

[bis(trifluoromethyl)amino] 4-nitrobenzoate
CID 1230219
[ethyl(propyl)amino] 4-nitrobenzoate
CID 170345186
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
2-oxobutyl 4-nitrobenzoate
CID 121296257
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
[methyl-(2-phenylacetyl)amino] 4-nitrobenzoate
CID 11823167
(2R)-2-methyl-2-(4-nitrophenoxy)butanoic acid
CID 46834518

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate?
The IUPAC name of [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate (CID 145084820) is [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate.
What is the SMILES notation for [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate?
The canonical SMILES for [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate is CCC(C)(C)N(OC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C.
What is the InChIKey of [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate?
The InChIKey is IJFZNQVIFWKNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-7-16(5,6)18(15(2,3)4)22-14(19)12-8-10-13(11-9-12)17(20)21/h8-11H,7H2,1-6H3.
What are the key properties of [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate?
[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate has a molecular weight of 308.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate is sourced from PubChem (CID 145084820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).