3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid

C14H17NO4 — CID 117412274

IUPAC3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid
SMILESNC(CC(=O)O)c1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C14H17NO4/c15-10(8-13(16)17)9-3-4-11-12(7-9)19-14(18-11)5-1-2-6-14/h3-4,7,10H,1-2,5-6,8,15H2,(H,16,17)
InChIKeyDGNHTPOYEULIFY-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.20
Rot. Bonds3

About 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid

3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid (PubChem CID 117412274) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid
PubChem CID117412274
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid
SMILESNC(CC(=O)O)c1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C14H17NO4/c15-10(8-13(16)17)9-3-4-11-12(7-9)19-14(18-11)5-1-2-6-14/h3-4,7,10H,1-2,5-6,8,15H2,(H,16,17)
InChIKeyDGNHTPOYEULIFY-UHFFFAOYSA-N
XLogP2.20
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylethanol
CID 117376316
4-oxo-4-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbutanoic acid
CID 612547
(2S)-2-phenyl-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)acetamide
CID 35644639
3-amino-3-(3-amino-4-bromophenyl)propanoic acid
CID 117115837
6-aminospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-carboxylic acid
CID 84797262
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
(3S)-3-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 131052105
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid?
The IUPAC name of 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid (CID 117412274) is 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid.
What is the SMILES notation for 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid?
The canonical SMILES for 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid is NC(CC(=O)O)c1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid?
The InChIKey is DGNHTPOYEULIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c15-10(8-13(16)17)9-3-4-11-12(7-9)19-14(18-11)5-1-2-6-14/h3-4,7,10H,1-2,5-6,8,15H2,(H,16,17).
What are the key properties of 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid?
3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpropanoic acid is sourced from PubChem (CID 117412274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).