6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid

C12H13NO4 — CID 84797262

IUPAC6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid
SMILESNc1cc2c(cc1C(=O)O)OC1(CCCC1)O2
InChIInChI=1S/C12H13NO4/c13-8-6-10-9(5-7(8)11(14)15)16-12(17-10)3-1-2-4-12/h5-6H,1-4,13H2,(H,14,15)
InChIKeyAVBBJBUTFGZXBV-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.01
Rot. Bonds1

About 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid

6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid (PubChem CID 84797262) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid.

Molecular Properties

Compound Name6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid
PubChem CID84797262
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid
SMILESNc1cc2c(cc1C(=O)O)OC1(CCCC1)O2
InChIInChI=1S/C12H13NO4/c13-8-6-10-9(5-7(8)11(14)15)16-12(17-10)3-1-2-4-12/h5-6H,1-4,13H2,(H,14,15)
InChIKeyAVBBJBUTFGZXBV-UHFFFAOYSA-N
XLogP2.01
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclobutane-1-carboxylic acid
CID 117493597
1-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)ethanone
CID 117454818
3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid
CID 117412274
7-chloro-4-methylspiro[4H-1,3-benzodioxine-2,1'-cyclopentane]-5-carboxylic acid
CID 175481806
3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-1H-pyrazole-5-carboxylic acid
CID 117461629
1-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)cyclopropan-1-ol
CID 117420668
2-amino-4-(8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 104500617
1-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylcyclopropan-1-amine
CID 84794385
2-amino-4,5-diiodobenzoic acid
CID 20534143
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)propanoic acid
CID 117498101
ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
spiro[[1,3]dioxolo[4,5-f][2,1,3]benzoxadiazole-6,1'-cyclohexane]
CID 14945136

Frequently Asked Questions

What is the IUPAC name of 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid?
The IUPAC name of 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid (CID 84797262) is 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid.
What is the SMILES notation for 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid?
The canonical SMILES for 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid is Nc1cc2c(cc1C(=O)O)OC1(CCCC1)O2.
What is the InChIKey of 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid?
The InChIKey is AVBBJBUTFGZXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c13-8-6-10-9(5-7(8)11(14)15)16-12(17-10)3-1-2-4-12/h5-6H,1-4,13H2,(H,14,15).
What are the key properties of 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid?
6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid is sourced from PubChem (CID 84797262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).