ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate

C17H25N2O6+ — CID 6988340

IUPACethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H](O)COc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H24N2O6/c1-2-22-17(21)19-7-5-18(6-8-19)10-13(20)11-23-14-3-4-15-16(9-14)25-12-24-15/h3-4,9,13,20H,2,5-8,10-12H2,1H3/p+1/t13-/m0/s1
InChIKeyDWNRDTSFKLQSSR-ZDUSSCGKSA-O
MW353.40 g/mol
LogP-0.49
Rot. Bonds6

About ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate (PubChem CID 6988340) has the molecular formula C17H25N2O6+ and a molecular weight of 353.40 g/mol. Its IUPAC name is ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
PubChem CID6988340
Molecular FormulaC17H25N2O6+
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Nameethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H](O)COc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H24N2O6/c1-2-22-17(21)19-7-5-18(6-8-19)10-13(20)11-23-14-3-4-15-16(9-14)25-12-24-15/h3-4,9,13,20H,2,5-8,10-12H2,1H3/p+1/t13-/m0/s1
InChIKeyDWNRDTSFKLQSSR-ZDUSSCGKSA-O
XLogP-0.49
TPSA81.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4745670
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate
CID 7176533
ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6981409
ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
CID 6975006
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 7024953
[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]piperazin-4-ium-1-yl]-morpholin-4-ylmethanone
CID 7126450
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 6988938

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate (CID 6988340) is ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](C[C@H](O)COc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is DWNRDTSFKLQSSR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H24N2O6/c1-2-22-17(21)19-7-5-18(6-8-19)10-13(20)11-23-14-3-4-15-16(9-14)25-12-24-15/h3-4,9,13,20H,2,5-8,10-12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 353.40 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 6988340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).