3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid

C12H22N2O2 — CID 61002837

IUPAC3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(N2CCNCC2)C1
InChIInChI=1S/C12H22N2O2/c1-10-3-2-4-12(9-10,11(15)16)14-7-5-13-6-8-14/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyDYVZKSXDABQPBF-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.93
Rot. Bonds2

About 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid

3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid (PubChem CID 61002837) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
PubChem CID61002837
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(C(=O)O)(N2CCNCC2)C1
InChIInChI=1S/C12H22N2O2/c1-10-3-2-4-12(9-10,11(15)16)14-7-5-13-6-8-14/h10,13H,2-9H2,1H3,(H,15,16)
InChIKeyDYVZKSXDABQPBF-UHFFFAOYSA-N
XLogP0.93
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-morpholin-4-ylcyclohexane-1-carboxylic acid
CID 43803240
1-(4-aminopiperidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 114994922
1-(2-azaspiro[3.4]octan-2-yl)-3-methylcyclohexane-1-carboxylic acid
CID 79695262
3-methyl-1-(2-oxoimidazolidin-1-yl)cyclohexane-1-carboxylic acid
CID 61292826
3-methyl-1-(1,2,4-triazol-4-yl)cyclohexane-1-carboxylic acid
CID 62267893
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
3-piperazin-1-ylthietane-3-carboxylic acid
CID 105454677
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-3-methylcyclohexane-1-carboxylic acid
CID 61291676
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616
1-cyclopropyl-3-piperazin-1-ylpyrrolidine-3-carboxylic acid
CID 55141799
3-cyclopropyl-1-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 65419883
4-piperidin-1-ylpiperidine-4-carboxylic acid
CID 22185355

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid (CID 61002837) is 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid is CC1CCCC(C(=O)O)(N2CCNCC2)C1.
What is the InChIKey of 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid?
The InChIKey is DYVZKSXDABQPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10-3-2-4-12(9-10,11(15)16)14-7-5-13-6-8-14/h10,13H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid?
3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid has a molecular weight of 226.32 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61002837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).