2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

C13H16N4O4 — CID 66188903

IUPAC2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N4O4/c14-17-16-5-1-4-15-12(13(18)19)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8,12,15H,1,4-7H2,(H,18,19)
InChIKeyLEEJBKAEJQSKQH-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.87
Rot. Bonds7

About 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid (PubChem CID 66188903) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
PubChem CID66188903
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N4O4/c14-17-16-5-1-4-15-12(13(18)19)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8,12,15H,1,4-7H2,(H,18,19)
InChIKeyLEEJBKAEJQSKQH-UHFFFAOYSA-N
XLogP1.87
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 66190809
2-(3-azidopropylamino)-2-(4-hydroxyphenyl)acetic acid
CID 66189497
2-(3-azidopropylamino)-2-(4-bromophenyl)acetic acid
CID 66190101
methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 66190506
3-[[1,3-benzodioxol-5-yl(carboxy)methyl]amino]propanoic acid
CID 84748420
2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453718
2-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)acetic acid
CID 62541216
2-anilino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 60990813
2-(2-azidoethylamino)-2-(3-fluorophenyl)acetic acid
CID 66190399
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethylamino)acetamide
CID 62540820
2-(1,3-benzodioxol-5-yl)-2-hydrazinylacetic acid
CID 82126728
2-(2-azidoethylamino)-2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 66188672

Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid (CID 66188903) is 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid is [N-]=[N+]=NCCCNC(C(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The InChIKey is LEEJBKAEJQSKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c14-17-16-5-1-4-15-12(13(18)19)9-2-3-10-11(8-9)21-7-6-20-10/h2-3,8,12,15H,1,4-7H2,(H,18,19).
What are the key properties of 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid has a molecular weight of 292.30 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid is sourced from PubChem (CID 66188903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).