ditert-butyl 5-aminobenzene-1,3-dicarboxylate

C16H23NO4 — CID 24728886

IUPACditert-butyl 5-aminobenzene-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(N)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO4/c1-15(2,3)20-13(18)10-7-11(9-12(17)8-10)14(19)21-16(4,5)6/h7-9H,17H2,1-6H3
InChIKeyZLLMUGBKHWIFJC-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.18
Rot. Bonds2

About ditert-butyl 5-aminobenzene-1,3-dicarboxylate

ditert-butyl 5-aminobenzene-1,3-dicarboxylate (PubChem CID 24728886) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ditert-butyl 5-aminobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-aminobenzene-1,3-dicarboxylate
PubChem CID24728886
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameditert-butyl 5-aminobenzene-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(N)cc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23NO4/c1-15(2,3)20-13(18)10-7-11(9-12(17)8-10)14(19)21-16(4,5)6/h7-9H,17H2,1-6H3
InChIKeyZLLMUGBKHWIFJC-UHFFFAOYSA-N
XLogP3.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-amino-5-ethoxybenzoate
CID 81091966
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
tert-butyl 3,5-dicarbonochloridoylbenzoate
CID 58288787
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3,5-difluoro-4-hydroxybenzoate
CID 66762061
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
CID 59419963
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
ditert-butyl 5-[(5-amino-2-methylphenyl)diazenyl]benzene-1,3-dicarboxylate
CID 122381415
3-amino-5-carbonoperoxoylbenzoic acid
CID 58876276
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 3-bromo-5-(1-fluoroethenyl)benzoate
CID 155586673

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-aminobenzene-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-aminobenzene-1,3-dicarboxylate (CID 24728886) is ditert-butyl 5-aminobenzene-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-aminobenzene-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-aminobenzene-1,3-dicarboxylate is CC(C)(C)OC(=O)c1cc(N)cc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of ditert-butyl 5-aminobenzene-1,3-dicarboxylate?
The InChIKey is ZLLMUGBKHWIFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-15(2,3)20-13(18)10-7-11(9-12(17)8-10)14(19)21-16(4,5)6/h7-9H,17H2,1-6H3.
What are the key properties of ditert-butyl 5-aminobenzene-1,3-dicarboxylate?
ditert-butyl 5-aminobenzene-1,3-dicarboxylate has a molecular weight of 293.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-aminobenzene-1,3-dicarboxylate is sourced from PubChem (CID 24728886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).