(2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

C22H30N2O3 — CID 124764441

IUPAC(2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(N2CCN(C(=O)[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)C[C@@H]2C)cc1
InChIInChI=1S/C22H30N2O3/c1-14-3-9-18(10-4-14)24-12-11-23(13-15(24)2)21(25)19-16-5-7-17(8-6-16)20(19)22(26)27/h3-4,9-10,15-17,19-20H,5-8,11-13H2,1-2H3,(H,26,27)/t15-,16?,17?,19+,20+/m0/s1
InChIKeyZFJYZWLKSVMHGO-GAIHSPJBSA-N
MW370.49 g/mol
LogP3.17
Rot. Bonds3

About (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 124764441) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID124764441
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1ccc(N2CCN(C(=O)[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)C[C@@H]2C)cc1
InChIInChI=1S/C22H30N2O3/c1-14-3-9-18(10-4-14)24-12-11-23(13-15(24)2)21(25)19-16-5-7-17(8-6-16)20(19)22(26)27/h3-4,9-10,15-17,19-20H,5-8,11-13H2,1-2H3,(H,26,27)/t15-,16?,17?,19+,20+/m0/s1
InChIKeyZFJYZWLKSVMHGO-GAIHSPJBSA-N
XLogP3.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 124764441) is (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1ccc(N2CCN(C(=O)[C@@H]3C4CCC(CC4)[C@H]3C(=O)O)C[C@@H]2C)cc1.
What is the InChIKey of (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ZFJYZWLKSVMHGO-GAIHSPJBSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-14-3-9-18(10-4-14)24-12-11-23(13-15(24)2)21(25)19-16-5-7-17(8-6-16)20(19)22(26)27/h3-4,9-10,15-17,19-20H,5-8,11-13H2,1-2H3,(H,26,27)/t15-,16?,17?,19+,20+/m0/s1.
What are the key properties of (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 370.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(3S)-3-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 124764441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).