4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid

C12H15NO3 — CID 43209176

IUPAC4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H15NO3/c13-10(2-4-12(14)15)8-1-3-11-9(7-8)5-6-16-11/h1,3,7,10H,2,4-6,13H2,(H,14,15)
InChIKeyDMZPSNLCTRVGIQ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.49
Rot. Bonds4

About 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid

4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid (PubChem CID 43209176) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
PubChem CID43209176
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H15NO3/c13-10(2-4-12(14)15)8-1-3-11-9(7-8)5-6-16-11/h1,3,7,10H,2,4-6,13H2,(H,14,15)
InChIKeyDMZPSNLCTRVGIQ-UHFFFAOYSA-N
XLogP1.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
6-amino-6-(2,3-dihydro-1-benzofuran-5-yl)hexanamide
CID 54927378
5-amino-5-(3,4-dihydro-2H-chromen-6-yl)pentanamide
CID 54907654
(1R)-1-(2,3-dihydro-1-benzofuran-5-yl)-3-fluoropropan-1-amine
CID 131499914
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 66513598
(2R)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 93297974
(2S)-2-amino-2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 66510589
1-(2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine;hydrochloride
CID 86262922
(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-4-phenylbutan-1-amine
CID 794253
(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoroethanamine;hydrochloride
CID 171202474
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile
CID 116940064
methyl (3S)-3-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoate;hydrochloride
CID 171240480

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid (CID 43209176) is 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid is NC(CCC(=O)O)c1ccc2c(c1)CCO2.
What is the InChIKey of 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
The InChIKey is DMZPSNLCTRVGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c13-10(2-4-12(14)15)8-1-3-11-9(7-8)5-6-16-11/h1,3,7,10H,2,4-6,13H2,(H,14,15).
What are the key properties of 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid?
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid is sourced from PubChem (CID 43209176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).