(1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid

C12H20N2O2 — CID 46175620

IUPAC(1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCN1CCN([C@H]2C=CC[C@@H](C(=O)O)C2)CC1
InChIInChI=1S/C12H20N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2,4,10-11H,3,5-9H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyIEMLLMPKZVRGOW-MNOVXSKESA-N
MW224.30 g/mol
LogP0.65
Rot. Bonds2

About (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid

(1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 46175620) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID46175620
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name(1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCN1CCN([C@H]2C=CC[C@@H](C(=O)O)C2)CC1
InChIInChI=1S/C12H20N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2,4,10-11H,3,5-9H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyIEMLLMPKZVRGOW-MNOVXSKESA-N
XLogP0.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid (CID 46175620) is (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid is CN1CCN([C@H]2C=CC[C@@H](C(=O)O)C2)CC1.
What is the InChIKey of (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IEMLLMPKZVRGOW-MNOVXSKESA-N. The full InChI is InChI=1S/C12H20N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2,4,10-11H,3,5-9H2,1H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid?
(1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 224.30 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-5-(4-methylpiperazin-1-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 46175620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).