2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid

C12H15NO5 — CID 117385401

IUPAC2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
SMILESCOc1c(C(N)C(=O)O)ccc2c1OCCCO2
InChIInChI=1S/C12H15NO5/c1-16-10-7(9(13)12(14)15)3-4-8-11(10)18-6-2-5-17-8/h3-4,9H,2,5-6,13H2,1H3,(H,14,15)
InChIKeyMXFSJYIFYSKRDK-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.94
Rot. Bonds3

About 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid

2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid (PubChem CID 117385401) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
PubChem CID117385401
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
SMILESCOc1c(C(N)C(=O)O)ccc2c1OCCCO2
InChIInChI=1S/C12H15NO5/c1-16-10-7(9(13)12(14)15)3-4-8-11(10)18-6-2-5-17-8/h3-4,9H,2,5-6,13H2,1H3,(H,14,15)
InChIKeyMXFSJYIFYSKRDK-UHFFFAOYSA-N
XLogP0.94
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117385402
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117385902
2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117463473
2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117350252
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
CID 117397450
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117417133
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
2-amino-2-(4-chloro-3-hydroxy-2-methoxyphenyl)acetic acid
CID 117335291
2-amino-2-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]acetic acid
CID 117470297
1-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117412878

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid?
The IUPAC name of 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid (CID 117385401) is 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid?
The canonical SMILES for 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid is COc1c(C(N)C(=O)O)ccc2c1OCCCO2.
What is the InChIKey of 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid?
The InChIKey is MXFSJYIFYSKRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-16-10-7(9(13)12(14)15)3-4-8-11(10)18-6-2-5-17-8/h3-4,9H,2,5-6,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid?
2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid has a molecular weight of 253.25 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid is sourced from PubChem (CID 117385401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).