ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate

C22H33N3O5+2 — CID 8559348

IUPACethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H31N3O5/c1-2-28-22(27)18-5-3-4-8-25(18)21(26)15-24-11-9-23(10-12-24)14-17-6-7-19-20(13-17)30-16-29-19/h6-7,13,18H,2-5,8-12,14-16H2,1H3/p+2/t18-/m0/s1
InChIKeyKTDJBXAGCPDHDB-SFHVURJKSA-P
MW419.52 g/mol
LogP-1.36
Rot. Bonds6

About ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate

ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate (PubChem CID 8559348) has the molecular formula C22H33N3O5+2 and a molecular weight of 419.52 g/mol. Its IUPAC name is ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate
PubChem CID8559348
Molecular FormulaC22H33N3O5+2
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Nameethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H31N3O5/c1-2-28-22(27)18-5-3-4-8-25(18)21(26)15-24-11-9-23(10-12-24)14-17-6-7-19-20(13-17)30-16-29-19/h6-7,13,18H,2-5,8-12,14-16H2,1H3/p+2/t18-/m0/s1
InChIKeyKTDJBXAGCPDHDB-SFHVURJKSA-P
XLogP-1.36
TPSA73.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate with MolForge

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Related Compounds

ethyl (2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperidine-2-carboxylate
CID 95150996
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
ethyl (2S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-2-carboxylate
CID 52812175
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346761
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 7123197
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-butanoylpyrrolidine-2-carboxylate
CID 166204556
ethyl 1-[2-[bis(furan-2-ylmethyl)amino]acetyl]piperidine-2-carboxylate
CID 55446136
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11929235

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate (CID 8559348) is ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is KTDJBXAGCPDHDB-SFHVURJKSA-P. The full InChI is InChI=1S/C22H31N3O5/c1-2-28-22(27)18-5-3-4-8-25(18)21(26)15-24-11-9-23(10-12-24)14-17-6-7-19-20(13-17)30-16-29-19/h6-7,13,18H,2-5,8-12,14-16H2,1H3/p+2/t18-/m0/s1.
What are the key properties of ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate?
ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of -1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 8559348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).