3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid

C13H15NO4 — CID 117027778

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H15NO4/c15-13(16)8-5-10(6-8)14-9-1-2-11-12(7-9)18-4-3-17-11/h1-2,7-8,10,14H,3-6H2,(H,15,16)
InChIKeyVIZRTNCMSKEXCQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.73
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid (PubChem CID 117027778) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid
PubChem CID117027778
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(Nc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C13H15NO4/c15-13(16)8-5-10(6-8)14-9-1-2-11-12(7-9)18-4-3-17-11/h1-2,7-8,10,14H,3-6H2,(H,15,16)
InChIKeyVIZRTNCMSKEXCQ-UHFFFAOYSA-N
XLogP1.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131628
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1,3-diamine
CID 79462709
(1R,2S,3S,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510989
(1S,2S,3S,4R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51418234
(1S,2S,3R,4S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293033
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672229
N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
N-(oxan-4-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43608361
N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43097568
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991677

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid (CID 117027778) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid is O=C(O)C1CC(Nc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid?
The InChIKey is VIZRTNCMSKEXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13(16)8-5-10(6-8)14-9-1-2-11-12(7-9)18-4-3-17-11/h1-2,7-8,10,14H,3-6H2,(H,15,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117027778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).