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

C12H15NO5 — CID 117385402

IUPAC2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
SMILESCOc1ccc2c(c1C(N)C(=O)O)OCCCO2
InChIInChI=1S/C12H15NO5/c1-16-7-3-4-8-11(18-6-2-5-17-8)9(7)10(13)12(14)15/h3-4,10H,2,5-6,13H2,1H3,(H,14,15)
InChIKeyVPZAUESACSMIGZ-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.94
Rot. Bonds3

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

2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid (PubChem CID 117385402) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
PubChem CID117385402
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
SMILESCOc1ccc2c(c1C(N)C(=O)O)OCCCO2
InChIInChI=1S/C12H15NO5/c1-16-7-3-4-8-11(18-6-2-5-17-8)9(7)10(13)12(14)15/h3-4,10H,2,5-6,13H2,1H3,(H,14,15)
InChIKeyVPZAUESACSMIGZ-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-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid with MolForge

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Related Compounds

2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117385401
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
methyl 2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-hydroxyacetate
CID 117393530
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 84675883
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
(2S)-2-amino-2-(2-iodo-6-methoxyphenyl)acetic acid
CID 131029267
2-amino-2-(3,6-dimethoxy-2-methylsulfonylphenyl)acetic acid
CID 117467276
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 84697648
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117421363
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)octan-1-ol
CID 11130179

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid?
The IUPAC name of 2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid (CID 117385402) is 2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid?
The canonical SMILES for 2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid is COc1ccc2c(c1C(N)C(=O)O)OCCCO2.
What is the InChIKey of 2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid?
The InChIKey is VPZAUESACSMIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-16-7-3-4-8-11(18-6-2-5-17-8)9(7)10(13)12(14)15/h3-4,10H,2,5-6,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid?
2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-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-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid is sourced from PubChem (CID 117385402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).