trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid

C12H22N2O2 — CID 46175530

IUPACtrans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
SMILESCN1CCN([C@@H]2CCC[C@@H](C(=O)O)C2)CC1
InChIInChI=1S/C12H22N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11-/m1/s1
InChIKeyMBVYOPHPWIAIAI-GHMZBOCLSA-N
MW226.32 g/mol
LogP0.88
Rot. Bonds2

About trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid (PubChem CID 46175530) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
PubChem CID46175530
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametrans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
SMILESCN1CCN([C@@H]2CCC[C@@H](C(=O)O)C2)CC1
InChIInChI=1S/C12H22N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11-/m1/s1
InChIKeyMBVYOPHPWIAIAI-GHMZBOCLSA-N
XLogP0.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid (CID 46175530) is trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid is CN1CCN([C@@H]2CCC[C@@H](C(=O)O)C2)CC1.
What is the InChIKey of trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid?
The InChIKey is MBVYOPHPWIAIAI-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46175530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).