2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid

C13H14ClNO6 — CID 61244380

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H14ClNO6/c14-8-5-7(6-10-11(8)21-4-3-20-10)12(17)15-9(1-2-16)13(18)19/h5-6,9,16H,1-4H2,(H,15,17)(H,18,19)
InChIKeyTUOSALRUOUVJRK-UHFFFAOYSA-N
MW315.71 g/mol
LogP0.68
Rot. Bonds5

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid

2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 61244380) has the molecular formula C13H14ClNO6 and a molecular weight of 315.71 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID61244380
Molecular FormulaC13H14ClNO6
Molecular Weight315.71 g/mol
Exact Mass315.05
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H14ClNO6/c14-8-5-7(6-10-11(8)21-4-3-20-10)12(17)15-9(1-2-16)13(18)19/h5-6,9,16H,1-4H2,(H,15,17)(H,18,19)
InChIKeyTUOSALRUOUVJRK-UHFFFAOYSA-N
XLogP0.68
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-hydroxybutanoic acid
CID 107821866
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-3-phenylpropanoic acid
CID 167956913
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-4-hydroxybutanoic acid
CID 61244753
5-chloro-N-[1-(hydroxymethyl)cyclopropyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 115877596
2-[(3,5-dichlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243638
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid (CID 61244380) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid is O=C(NC(CCO)C(=O)O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is TUOSALRUOUVJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO6/c14-8-5-7(6-10-11(8)21-4-3-20-10)12(17)15-9(1-2-16)13(18)19/h5-6,9,16H,1-4H2,(H,15,17)(H,18,19).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 315.71 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61244380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).