6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid

C14H17NO5 — CID 61211522

IUPAC6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C14H17NO5/c16-12(6-1-2-7-13(17)18)15-8-10-4-3-5-11-14(10)20-9-19-11/h3-5H,1-2,6-9H2,(H,15,16)(H,17,18)
InChIKeyRESGOFHXPKZMDI-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.68
Rot. Bonds7

About 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid

6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid (PubChem CID 61211522) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
PubChem CID61211522
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C14H17NO5/c16-12(6-1-2-7-13(17)18)15-8-10-4-3-5-11-14(10)20-9-19-11/h3-5H,1-2,6-9H2,(H,15,16)(H,17,18)
InChIKeyRESGOFHXPKZMDI-UHFFFAOYSA-N
XLogP1.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-5-hydroxypentanamide
CID 79209486
N-(1,3-benzodioxol-4-ylmethyl)-5-chloropentanamide
CID 61210400
N-(1,3-benzodioxol-4-ylmethyl)-4-hydroxybutanamide
CID 79192354
2-[2-(1,3-benzodioxol-4-ylmethylamino)-2-oxoethoxy]acetic acid
CID 61327324
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
N-(1,3-benzodioxol-4-ylmethyl)-3-piperidin-4-ylpropanamide
CID 62211455
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605263
N-benzyl-5-(2,3-dihydro-1,4-benzodioxin-5-yl)pentanamide
CID 54570517
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
N-(1,3-benzodioxol-4-ylmethyl)-2-(butan-2-ylamino)acetamide
CID 61212289

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid?
The IUPAC name of 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid (CID 61211522) is 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid.
What is the SMILES notation for 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid?
The canonical SMILES for 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid is O=C(O)CCCCC(=O)NCc1cccc2c1OCO2.
What is the InChIKey of 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid?
The InChIKey is RESGOFHXPKZMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-12(6-1-2-7-13(17)18)15-8-10-4-3-5-11-14(10)20-9-19-11/h3-5H,1-2,6-9H2,(H,15,16)(H,17,18).
What are the key properties of 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid?
6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-4-ylmethylamino)-6-oxohexanoic acid is sourced from PubChem (CID 61211522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).