ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate

C13H21N2O2S+ — CID 3065861

IUPACethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[N+](C)(Cc2cccs2)CC1
InChIInChI=1S/C13H21N2O2S/c1-3-17-13(16)14-6-8-15(2,9-7-14)11-12-5-4-10-18-12/h4-5,10H,3,6-9,11H2,1-2H3/q+1
InChIKeyMRZBKPULJDOGBE-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.17
Rot. Bonds3

About ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate

ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate (PubChem CID 3065861) has the molecular formula C13H21N2O2S+ and a molecular weight of 269.39 g/mol. Its IUPAC name is ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate
PubChem CID3065861
Molecular FormulaC13H21N2O2S+
Molecular Weight269.39 g/mol
Exact Mass269.13
IUPAC Nameethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[N+](C)(Cc2cccs2)CC1
InChIInChI=1S/C13H21N2O2S/c1-3-17-13(16)14-6-8-15(2,9-7-14)11-12-5-4-10-18-12/h4-5,10H,3,6-9,11H2,1-2H3/q+1
InChIKeyMRZBKPULJDOGBE-UHFFFAOYSA-N
XLogP2.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(thiophen-2-yl)piperazine-1-carboxylate
CID 2771741
Ethyl 4-(2-thienylmethyl)-1-piperazinecarboxylate
CID 783744
Ethyl 4-[2-(thiophen-2-ylmethylamino)acetyl]piperazine-1-carboxylate;oxalic acid
CID 11948915
Piperazinium, 4-carboxy-1-methyl-1-(2-thenyl)-, chloride, ethyl ester
CID 3065860
Ethyl 4-(2-thiophen-2-ylacetyl)piperazine-1-carboxylate
CID 762661
Tert-butyl (1-(thiophen-2-ylmethyl)piperidin-3-yl)carbamate
CID 46785877
(1-methylpiperidin-4-yl)methyl N-[(3-methylthiophen-2-yl)methyl]carbamate
CID 172437935
4-methyl-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 11543233
1-{4-[(Thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
CID 60655566
Ethyl 4-(2-thienylcarbonyl)piperazinecarboxylate
CID 668931
Piperazine, 1-ethyl-4-(2-thienylmethyl)-(9CI)
CID 763721
(E)-ethyl 4-(3-(thiophen-2-yl)acryloyl)piperazine-1-carboxylate
CID 5796457

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate (CID 3065861) is ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[N+](C)(Cc2cccs2)CC1.
What is the InChIKey of ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate?
The InChIKey is MRZBKPULJDOGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2O2S/c1-3-17-13(16)14-6-8-15(2,9-7-14)11-12-5-4-10-18-12/h4-5,10H,3,6-9,11H2,1-2H3/q+1.
What are the key properties of ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate?
ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate has a molecular weight of 269.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 3065861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).