2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid

C12H13NO6 — CID 43614580

IUPAC2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1cccc2c1OCCO2
InChIInChI=1S/C12H13NO6/c14-6-8(12(16)17)13-11(15)7-2-1-3-9-10(7)19-5-4-18-9/h1-3,8,14H,4-6H2,(H,13,15)(H,16,17)
InChIKeyVHDADSPWPZEAEQ-UHFFFAOYSA-N
MW267.24 g/mol
LogP-0.37
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid

2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid (PubChem CID 43614580) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid
PubChem CID43614580
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(NC(CO)C(=O)O)c1cccc2c1OCCO2
InChIInChI=1S/C12H13NO6/c14-6-8(12(16)17)13-11(15)7-2-1-3-9-10(7)19-5-4-18-9/h1-3,8,14H,4-6H2,(H,13,15)(H,16,17)
InChIKeyVHDADSPWPZEAEQ-UHFFFAOYSA-N
XLogP-0.37
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propanoic acid
CID 54991570
(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutanoic acid
CID 61136399
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63733821
N-[(2S)-1-aminopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120505422
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 62087219
N-[(2R)-1-amino-1-oxopropan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95339712
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
N-(5-chloropentan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 113273573
N-(1-amino-4-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 106356919
2-[(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)methyl]pentanoic acid
CID 65218612
N-(2-amino-2-oxoethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 63902687
N-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52775190

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid (CID 43614580) is 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid is O=C(NC(CO)C(=O)O)c1cccc2c1OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid?
The InChIKey is VHDADSPWPZEAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c14-6-8(12(16)17)13-11(15)7-2-1-3-9-10(7)19-5-4-18-9/h1-3,8,14H,4-6H2,(H,13,15)(H,16,17).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid?
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid has a molecular weight of 267.24 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 43614580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).