(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C15H24N2O3 — CID 11880056

IUPAC(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C[C@@H](C)[C@@H](C(=O)O)[C@H](C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C15H24N2O3/c1-10-8-11(2)13(15(19)20)12(9-10)14(18)17-6-4-16(3)5-7-17/h8,11-13H,4-7,9H2,1-3H3,(H,19,20)/t11-,12-,13-/m1/s1
InChIKeyWWKUJJPNJHOTEE-JHJVBQTASA-N
MW280.37 g/mol
LogP1.06
Rot. Bonds2

About (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 11880056) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID11880056
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C[C@@H](C)[C@@H](C(=O)O)[C@H](C(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C15H24N2O3/c1-10-8-11(2)13(15(19)20)12(9-10)14(18)17-6-4-16(3)5-7-17/h8,11-13H,4-7,9H2,1-3H3,(H,19,20)/t11-,12-,13-/m1/s1
InChIKeyWWKUJJPNJHOTEE-JHJVBQTASA-N
XLogP1.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460
(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 11871326
(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 782180
(2-aminocyclopropyl)-(4-methylpiperazin-1-yl)methanone
CID 82234715
(1S,6R)-6-(4-propylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 30074322
(1-methyl-4-phenylpyrrolidin-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 166828290
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 109134181
(4-methylpiperazin-1-yl)-(4-phenylpyrrolidin-3-yl)methanone
CID 42825204
3,4-dimethyl-6-[4-(2-phenylethyl)piperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 6469252
1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 71327435

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 11880056) is (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is CC1=C[C@@H](C)[C@@H](C(=O)O)[C@H](C(=O)N2CCN(C)CC2)C1.
What is the InChIKey of (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WWKUJJPNJHOTEE-JHJVBQTASA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10-8-11(2)13(15(19)20)12(9-10)14(18)17-6-4-16(3)5-7-17/h8,11-13H,4-7,9H2,1-3H3,(H,19,20)/t11-,12-,13-/m1/s1.
What are the key properties of (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 11880056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).