4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid

C14H17NO6 — CID 103153088

IUPAC4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C1COc2ccccc2O1)CC(=O)O
InChIInChI=1S/C14H17NO6/c1-19-9(6-13(16)17)7-15-14(18)12-8-20-10-4-2-3-5-11(10)21-12/h2-5,9,12H,6-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyYLAJOCQWBREVMQ-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.43
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid

4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid (PubChem CID 103153088) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
PubChem CID103153088
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid
SMILESCOC(CNC(=O)C1COc2ccccc2O1)CC(=O)O
InChIInChI=1S/C14H17NO6/c1-19-9(6-13(16)17)7-15-14(18)12-8-20-10-4-2-3-5-11(10)21-12/h2-5,9,12H,6-8H2,1H3,(H,15,18)(H,16,17)
InChIKeyYLAJOCQWBREVMQ-UHFFFAOYSA-N
XLogP0.43
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic 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

N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
(3S)-N-[(2S)-2-methoxy-2-thiophen-3-ylethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97414430
N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62665744
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 86980925
N-[2-phenyl-2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 69199366
(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97428582
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid (CID 103153088) is 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid is COC(CNC(=O)C1COc2ccccc2O1)CC(=O)O.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid?
The InChIKey is YLAJOCQWBREVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-19-9(6-13(16)17)7-15-14(18)12-8-20-10-4-2-3-5-11(10)21-12/h2-5,9,12H,6-8H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid?
4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid has a molecular weight of 295.29 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methoxybutanoic acid is sourced from PubChem (CID 103153088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).