3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid

C12H14ClNO4 — CID 117431959

IUPAC3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
SMILESNCC(C(=O)O)c1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C12H14ClNO4/c13-9-3-2-7(8(6-14)12(15)16)10-11(9)18-5-1-4-17-10/h2-3,8H,1,4-6,14H2,(H,15,16)
InChIKeyAPFGLMGNAWHZAI-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.63
Rot. Bonds3

About 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid

3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid (PubChem CID 117431959) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
PubChem CID117431959
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid
SMILESNCC(C(=O)O)c1ccc(Cl)c2c1OCCCO2
InChIInChI=1S/C12H14ClNO4/c13-9-3-2-7(8(6-14)12(15)16)10-11(9)18-5-1-4-17-10/h2-3,8H,1,4-6,14H2,(H,15,16)
InChIKeyAPFGLMGNAWHZAI-UHFFFAOYSA-N
XLogP1.63
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)acetic acid
CID 117397450
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-2-hydroxyacetic acid
CID 117400186
3-amino-2-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117346382
3-amino-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117397479
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117363550
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-3-cyclopropylpropanoic acid
CID 117478021
3-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 82392056
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
3-amino-2-(5-chloro-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)propanoic acid
CID 117496459
3-amino-2-(6-chloro-8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117460092
3-amino-2-(6,7-dimethyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117346383
3-amino-2-(3-chloro-4-fluoro-2-methylphenyl)propanoic acid
CID 84794960

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid?
The IUPAC name of 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid (CID 117431959) is 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid is NCC(C(=O)O)c1ccc(Cl)c2c1OCCCO2.
What is the InChIKey of 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid?
The InChIKey is APFGLMGNAWHZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c13-9-3-2-7(8(6-14)12(15)16)10-11(9)18-5-1-4-17-10/h2-3,8H,1,4-6,14H2,(H,15,16).
What are the key properties of 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid?
3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)propanoic acid is sourced from PubChem (CID 117431959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).