2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C15H20NO5+ — CID 6945563

IUPAC2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCC[NH+]1CCOCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H19NO5/c17-15(19-10-7-16-5-8-18-9-6-16)14-11-20-12-3-1-2-4-13(12)21-14/h1-4,14H,5-11H2/p+1/t14-/m0/s1
InChIKeyRHPWNBLSCKLIEB-AWEZNQCLSA-O
MW294.33 g/mol
LogP-0.72
Rot. Bonds4

About 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 6945563) has the molecular formula C15H20NO5+ and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID6945563
Molecular FormulaC15H20NO5+
Molecular Weight294.33 g/mol
Exact Mass294.13
IUPAC Name2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(OCC[NH+]1CCOCC1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C15H19NO5/c17-15(19-10-7-16-5-8-18-9-6-16)14-11-20-12-3-1-2-4-13(12)21-14/h1-4,14H,5-11H2/p+1/t14-/m0/s1
InChIKeyRHPWNBLSCKLIEB-AWEZNQCLSA-O
XLogP-0.72
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7242232
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
[(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 6949346
2-piperidin-1-ylethyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089171
(3,4-dichlorophenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861942
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]piperazin-4-ium-1-yl]methanone
CID 9451608
[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
phenacyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8812848
(2,3,4,5,6-pentafluorophenyl)methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407283
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ium-4-ylacetamide
CID 4051777
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 6945563) is 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(OCC[NH+]1CCOCC1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is RHPWNBLSCKLIEB-AWEZNQCLSA-O. The full InChI is InChI=1S/C15H19NO5/c17-15(19-10-7-16-5-8-18-9-6-16)14-11-20-12-3-1-2-4-13(12)21-14/h1-4,14H,5-11H2/p+1/t14-/m0/s1.
What are the key properties of 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 294.33 g/mol, XLogP of -0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 6945563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).