6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate

C13H20N2O3 — CID 4744066

IUPAC6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESC[NH+]1CCN(C(=O)C2CC=CCC2C(=O)[O-])CC1
InChIInChI=1S/C13H20N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)
InChIKeyYSXCAKJMKCEGPG-UHFFFAOYSA-N
MW252.31 g/mol
LogP-2.32
Rot. Bonds2

About 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate

6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate (PubChem CID 4744066) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate
PubChem CID4744066
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate
SMILESC[NH+]1CCN(C(=O)C2CC=CCC2C(=O)[O-])CC1
InChIInChI=1S/C13H20N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18)
InChIKeyYSXCAKJMKCEGPG-UHFFFAOYSA-N
XLogP-2.32
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-2.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(4-methylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 7333962
(1S,6R)-6-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 6957686
(1S,6R)-6-(4-carbamoylpiperidine-1-carbonyl)cyclohex-3-ene-1-carboxylate
CID 6969863
6-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylate
CID 4739648
sodium;cyclohex-4-ene-1,2-dicarboxylate;hydron
CID 70591363
(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 45101432
(1R,2R,3S,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18558123
(1S,6R)-6-(4-propylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 30074322
(1R,6S)-N-methyl-6-(piperidine-1-carbonyl)cyclohex-3-ene-1-carboxamide
CID 93083461
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
trans-(1R,3S)-1,2,2-trimethyl-3-(4-methylpiperazin-4-ium-1-carbonyl)cyclopentane-1-carboxylate
CID 6940936

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate (CID 4744066) is 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate is C[NH+]1CCN(C(=O)C2CC=CCC2C(=O)[O-])CC1.
What is the InChIKey of 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is YSXCAKJMKCEGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-3,10-11H,4-9H2,1H3,(H,17,18).
What are the key properties of 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate?
6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of -2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-4-ium-1-carbonyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4744066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).