1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid

C15H19NO4 — CID 65071687

IUPAC1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc2c(c1)OCCCO2)N1CC(C(=O)O)C1
InChIInChI=1S/C15H19NO4/c1-10(16-8-12(9-16)15(17)18)11-3-4-13-14(7-11)20-6-2-5-19-13/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyYYKGQIGDGAZOGA-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.93
Rot. Bonds3

About 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid

1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid (PubChem CID 65071687) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid
PubChem CID65071687
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid
SMILESCC(c1ccc2c(c1)OCCCO2)N1CC(C(=O)O)C1
InChIInChI=1S/C15H19NO4/c1-10(16-8-12(9-16)15(17)18)11-3-4-13-14(7-11)20-6-2-5-19-13/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,17,18)
InChIKeyYYKGQIGDGAZOGA-UHFFFAOYSA-N
XLogP1.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,5-dimethylpiperazine
CID 64979618
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
CID 66097078
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
1-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperidin-4-yl]ethanamine
CID 63595990
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]morpholin-2-yl]ethanamine
CID 115314847

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid (CID 65071687) is 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid is CC(c1ccc2c(c1)OCCCO2)N1CC(C(=O)O)C1.
What is the InChIKey of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid?
The InChIKey is YYKGQIGDGAZOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(16-8-12(9-16)15(17)18)11-3-4-13-14(7-11)20-6-2-5-19-13/h3-4,7,10,12H,2,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid?
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 65071687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).