3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate

C14H19NO4 — CID 103543579

IUPAC3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C14H19NO4/c1-14(2,3)4-5-17-13(16)9-6-11-12(7-10(9)15)19-8-18-11/h6-7H,4-5,8,15H2,1-3H3
InChIKeyYLCXNBIKQVYHIX-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.59
Rot. Bonds3

About 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate

3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate (PubChem CID 103543579) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
PubChem CID103543579
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
SMILESCC(C)(C)CCOC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C14H19NO4/c1-14(2,3)4-5-17-13(16)9-6-11-12(7-10(9)15)19-8-18-11/h6-7H,4-5,8,15H2,1-3H3
InChIKeyYLCXNBIKQVYHIX-UHFFFAOYSA-N
XLogP2.59
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.59
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

6-(3,3-dimethylbutoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012908
3,3-dimethylbutyl 2-amino-4-methoxybenzoate
CID 113223150
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543556
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
CID 139571740
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106095397
6-amino-N-(2-methoxyethyl)-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 103543338
6-amino-N-(2-methyl-2-methylsulfonylpropyl)-1,3-benzodioxole-5-carboxamide
CID 103543266
6-amino-N-(3,3-dimethylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543392

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate (CID 103543579) is 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate is CC(C)(C)CCOC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate?
The InChIKey is YLCXNBIKQVYHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)4-5-17-13(16)9-6-11-12(7-10(9)15)19-8-18-11/h6-7H,4-5,8,15H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate?
3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 103543579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).