ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate

C13H20N3O3+ — CID 39871350

IUPACethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)n2cc[n+](C)c2)C1
InChIInChI=1S/C13H20N3O3/c1-3-19-12(17)11-5-4-6-15(9-11)13(18)16-8-7-14(2)10-16/h7-8,10-11H,3-6,9H2,1-2H3/q+1/t11-/m1/s1
InChIKeyFNRKYZYCIVQTRS-LLVKDONJSA-N
MW266.32 g/mol
LogP0.56
Rot. Bonds2

About ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate

ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate (PubChem CID 39871350) has the molecular formula C13H20N3O3+ and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate
PubChem CID39871350
Molecular FormulaC13H20N3O3+
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Nameethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)n2cc[n+](C)c2)C1
InChIInChI=1S/C13H20N3O3/c1-3-19-12(17)11-5-4-6-15(9-11)13(18)16-8-7-14(2)10-16/h7-8,10-11H,3-6,9H2,1-2H3/q+1/t11-/m1/s1
InChIKeyFNRKYZYCIVQTRS-LLVKDONJSA-N
XLogP0.56
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[2-(1-methylimidazol-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2999951
ethyl 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(2-methoxyethyl)-3-piperidinecarboxylate
CID 45243309
N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
CID 72923453
Ethyl 1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylate
CID 47013972
ethyl (3S)-1-(3-imidazol-1-ylpropanoyl)piperidine-3-carboxylate
CID 51419312
[4-(1-Methylimidazol-2-yl)piperazin-1-yl]-(oxan-3-yl)methanone
CID 71990992
1-O-methyl 3-O-[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] piperidine-1,3-dicarboxylate
CID 72145971
Ethyl 5-imidazol-1-ylpentanoate
CID 12803309
Ethyl 1-(pyrazin-2-yl)piperidine-3-carboxylate
CID 12185674
ethyl (3R)-1-pyrazin-2-ylpiperidine-3-carboxylate
CID 94561753
5-(1-(2-Methoxyethyl) imidazol-3-io)-pentanoate
CID 166449978
Ethyl 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperidine-3-carboxylate
CID 60718616

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate (CID 39871350) is ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)n2cc[n+](C)c2)C1.
What is the InChIKey of ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate?
The InChIKey is FNRKYZYCIVQTRS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N3O3/c1-3-19-12(17)11-5-4-6-15(9-11)13(18)16-8-7-14(2)10-16/h7-8,10-11H,3-6,9H2,1-2H3/q+1/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate has a molecular weight of 266.32 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(3-methylimidazol-3-ium-1-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 39871350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).