1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate

C19H21NO4 — CID 11645573

IUPAC1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(N)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-19(2,3)24-18(22)15-9-14(10-16(20)11-15)17(21)23-12-13-7-5-4-6-8-13/h4-11H,12,20H2,1-3H3
InChIKeyAHNNUPRGKUKHPJ-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.58
Rot. Bonds4

About 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate

1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate (PubChem CID 11645573) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
PubChem CID11645573
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(N)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H21NO4/c1-19(2,3)24-18(22)15-9-14(10-16(20)11-15)17(21)23-12-13-7-5-4-6-8-13/h4-11H,12,20H2,1-3H3
InChIKeyAHNNUPRGKUKHPJ-UHFFFAOYSA-N
XLogP3.58
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.58
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

ditert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 24728886
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3-aminobenzoate;methanol
CID 142867139
dibenzyl 5-aminobenzene-1,3-dicarboxylate;4-methylbenzenesulfonic acid
CID 131720818
tert-butyl 3,5-bis(phenylmethoxy)-4-(2-phenylmethoxycarbonylbenzoyl)benzoate
CID 11006693
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
benzyl benzoate
CID 2345
benzyl 3-tert-butylbenzoate
CID 59132221
phenylmethoxymethyl 3-amino-5-methylbenzoate
CID 102940370
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate (CID 11645573) is 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate is CC(C)(C)OC(=O)c1cc(N)cc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate?
The InChIKey is AHNNUPRGKUKHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,3)24-18(22)15-9-14(10-16(20)11-15)17(21)23-12-13-7-5-4-6-8-13/h4-11H,12,20H2,1-3H3.
What are the key properties of 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate?
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate is sourced from PubChem (CID 11645573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).