2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid

C15H19NO5 — CID 65218612

IUPAC2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C15H19NO5/c1-2-4-10(15(18)19)9-16-14(17)11-5-3-6-12-13(11)21-8-7-20-12/h3,5-6,10H,2,4,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyUZOQBTMCPGQOLP-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.69
Rot. Bonds6

About 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid

2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid (PubChem CID 65218612) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
PubChem CID65218612
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
SMILESCCCC(CNC(=O)c1cccc2c1OCCO2)C(=O)O
InChIInChI=1S/C15H19NO5/c1-2-4-10(15(18)19)9-16-14(17)11-5-3-6-12-13(11)21-8-7-20-12/h3,5-6,10H,2,4,7-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyUZOQBTMCPGQOLP-UHFFFAOYSA-N
XLogP1.69
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chloroethyl)pentyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106117461
N-[2-(methylamino)propyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 103512634
N-(2-hydroxy-3-methylbutyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 115701654
N-(3-amino-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666688
2-[[(2,3-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 65218826
N-(2-bromo-2-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113275942
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62666900
N-(2-chloro-3-methoxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114298845
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-(2-methylpropylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725764
(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
N-(4-chloropentyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114147402

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid (CID 65218612) is 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid is CCCC(CNC(=O)c1cccc2c1OCCO2)C(=O)O.
What is the InChIKey of 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid?
The InChIKey is UZOQBTMCPGQOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-2-4-10(15(18)19)9-16-14(17)11-5-3-6-12-13(11)21-8-7-20-12/h3,5-6,10H,2,4,7-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid?
2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 65218612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).