4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid

C14H17NO5 — CID 9152135

IUPAC4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO5/c16-13(3-4-14(17)18)15-6-5-10-1-2-11-12(9-10)20-8-7-19-11/h1-2,9H,3-8H2,(H,15,16)(H,17,18)
InChIKeySPWRWWBLZNXZPD-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.98
Rot. Bonds6

About 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid

4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid (PubChem CID 9152135) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
PubChem CID9152135
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H17NO5/c16-13(3-4-14(17)18)15-6-5-10-1-2-11-12(9-10)20-8-7-19-11/h1-2,9H,3-8H2,(H,15,16)(H,17,18)
InChIKeySPWRWWBLZNXZPD-UHFFFAOYSA-N
XLogP0.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide
CID 9450281
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172455
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 31950054

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid (CID 9152135) is 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid?
The InChIKey is SPWRWWBLZNXZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-13(3-4-14(17)18)15-6-5-10-1-2-11-12(9-10)20-8-7-19-11/h1-2,9H,3-8H2,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid?
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 9152135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).