3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid

C18H22ClNO6 — CID 122146332

IUPAC3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CCOCC1
InChIInChI=1S/C18H22ClNO6/c19-14-9-12(10-15-18(14)26-8-7-25-15)11-16(21)20(4-1-17(22)23)13-2-5-24-6-3-13/h9-10,13H,1-8,11H2,(H,22,23)
InChIKeyXPXJBSWQFCOEDB-UHFFFAOYSA-N
MW383.83 g/mol
LogP2.14
Rot. Bonds6

About 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid

3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid (PubChem CID 122146332) has the molecular formula C18H22ClNO6 and a molecular weight of 383.83 g/mol. Its IUPAC name is 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid
PubChem CID122146332
Molecular FormulaC18H22ClNO6
Molecular Weight383.83 g/mol
Exact Mass383.11
IUPAC Name3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CCOCC1
InChIInChI=1S/C18H22ClNO6/c19-14-9-12(10-15-18(14)26-8-7-25-15)11-16(21)20(4-1-17(22)23)13-2-5-24-6-3-13/h9-10,13H,1-8,11H2,(H,22,23)
InChIKeyXPXJBSWQFCOEDB-UHFFFAOYSA-N
XLogP2.14
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid with MolForge

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Related Compounds

3-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126794347
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(2-cyanoethyl)acetamide
CID 51095530
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-bis(prop-2-enyl)acetamide
CID 134031517
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(oxan-4-ylmethyl)ethanamine
CID 119153362
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-ethylcyclohexyl)acetamide
CID 112816529
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(oxan-4-yl)acetamide
CID 120787188
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 51927498
3-[(4-chlorobenzoyl)-(oxan-4-yl)amino]propanoic acid
CID 122146334

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid (CID 122146332) is 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)Cc1cc(Cl)c2c(c1)OCCO2)C1CCOCC1.
What is the InChIKey of 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid?
The InChIKey is XPXJBSWQFCOEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO6/c19-14-9-12(10-15-18(14)26-8-7-25-15)11-16(21)20(4-1-17(22)23)13-2-5-24-6-3-13/h9-10,13H,1-8,11H2,(H,22,23).
What are the key properties of 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid?
3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid has a molecular weight of 383.83 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 122146332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).