1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid

C14H16N2O5 — CID 167811816

IUPAC1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)C(=O)NCc1ccc2c(n1)OCCO2
InChIInChI=1S/C14H16N2O5/c1-8-6-14(8,13(18)19)12(17)15-7-9-2-3-10-11(16-9)21-5-4-20-10/h2-3,8H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyVVBWJWVUEIIUAG-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.58
Rot. Bonds4

About 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid

1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid (PubChem CID 167811816) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid
PubChem CID167811816
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)C(=O)NCc1ccc2c(n1)OCCO2
InChIInChI=1S/C14H16N2O5/c1-8-6-14(8,13(18)19)12(17)15-7-9-2-3-10-11(16-9)21-5-4-20-10/h2-3,8H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyVVBWJWVUEIIUAG-UHFFFAOYSA-N
XLogP0.58
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic 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

trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid
CID 167801951
2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 167786642
6-(2,2-dimethylpropyl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 58602743
1-[[5-(difluoromethyl)-1,2-oxazol-3-yl]methyl]-3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)urea
CID 138025706
N-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethyl)cyclohexanamine;(6-methoxy-1,5-naphthyridin-4-yl)carbamic acid
CID 69378082
1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544014
1-[(6-methyl-2-pyridinyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62307208
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185352
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylpyrrolidine-3-carboxamide
CID 63141698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 113198650
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]urea
CID 91967171
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid (CID 167811816) is 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid is CC1CC1(C(=O)O)C(=O)NCc1ccc2c(n1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is VVBWJWVUEIIUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-6-14(8,13(18)19)12(17)15-7-9-2-3-10-11(16-9)21-5-4-20-10/h2-3,8H,4-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid?
1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 167811816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).