[(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C16H22NO5+ — CID 6949346

IUPAC[(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H](C[NH+]1CCOCC1)OC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H21NO5/c1-12(10-17-6-8-19-9-7-17)21-16(18)15-11-20-13-4-2-3-5-14(13)22-15/h2-5,12,15H,6-11H2,1H3/p+1/t12-,15+/m1/s1
InChIKeyCWZZMZORRVPXPH-DOMZBBRYSA-O
MW308.35 g/mol
LogP-0.33
Rot. Bonds4

About [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 6949346) has the molecular formula C16H22NO5+ and a molecular weight of 308.35 g/mol. Its IUPAC name is [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID6949346
Molecular FormulaC16H22NO5+
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name[(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H](C[NH+]1CCOCC1)OC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H21NO5/c1-12(10-17-6-8-19-9-7-17)21-16(18)15-11-20-13-4-2-3-5-14(13)22-15/h2-5,12,15H,6-11H2,1H3/p+1/t12-,15+/m1/s1
InChIKeyCWZZMZORRVPXPH-DOMZBBRYSA-O
XLogP-0.33
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-morpholin-4-ium-4-ylethyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 6945563
[(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
[(2S)-1-piperidin-1-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1421128
(3R)-N-(2-morpholin-4-ium-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7242232
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089181
[(2S)-1-(4-methylpiperidin-1-yl)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 1089179
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317712
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 4745271
(3S)-N,N-di(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95989083

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 6949346) is [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@H](C[NH+]1CCOCC1)OC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is CWZZMZORRVPXPH-DOMZBBRYSA-O. The full InChI is InChI=1S/C16H21NO5/c1-12(10-17-6-8-19-9-7-17)21-16(18)15-11-20-13-4-2-3-5-14(13)22-15/h2-5,12,15H,6-11H2,1H3/p+1/t12-,15+/m1/s1.
What are the key properties of [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 308.35 g/mol, XLogP of -0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-morpholin-4-ium-4-ylpropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 6949346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).