5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid

C12H15NO4 — CID 82367144

IUPAC5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
SMILESNC(CCCC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c13-9(2-1-3-12(14)15)8-4-5-10-11(6-8)17-7-16-10/h4-6,9H,1-3,7,13H2,(H,14,15)
InChIKeyHPNJFNPIZVIAPI-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.67
Rot. Bonds5

About 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid

5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid (PubChem CID 82367144) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid.

Molecular Properties

Compound Name5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
PubChem CID82367144
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
SMILESNC(CCCC(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4/c13-9(2-1-3-12(14)15)8-4-5-10-11(6-8)17-7-16-10/h4-6,9H,1-3,7,13H2,(H,14,15)
InChIKeyHPNJFNPIZVIAPI-UHFFFAOYSA-N
XLogP1.67
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641
3-amino-4-(1,3-benzodioxol-5-yl)-4-hydroxybutanoic acid
CID 82348770
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
2,3-diamino-3-(1,3-benzodioxol-5-yl)propanoic acid
CID 22326283
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
(5S)-5-amino-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pentanoic acid
CID 28931166
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid?
The IUPAC name of 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid (CID 82367144) is 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid.
What is the SMILES notation for 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid?
The canonical SMILES for 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid is NC(CCCC(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid?
The InChIKey is HPNJFNPIZVIAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c13-9(2-1-3-12(14)15)8-4-5-10-11(6-8)17-7-16-10/h4-6,9H,1-3,7,13H2,(H,14,15).
What are the key properties of 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid?
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid is sourced from PubChem (CID 82367144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).