[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate

C23H34N2O2 — CID 162653585

IUPAC[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CN1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C23H34N2O2/c1-22(2)19-9-10-23(22,3)20(15-19)27-21(26)17-25-13-11-24(12-14-25)16-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3/t19-,20+,23+/m0/s1
InChIKeyRMTKJZVWNNAOLH-MIZPHKNDSA-N
MW370.54 g/mol
LogP3.56
Rot. Bonds5

About [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate (PubChem CID 162653585) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
PubChem CID162653585
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CN1CCN(Cc3ccccc3)CC1)C2
InChIInChI=1S/C23H34N2O2/c1-22(2)19-9-10-23(22,3)20(15-19)27-21(26)17-25-13-11-24(12-14-25)16-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3/t19-,20+,23+/m0/s1
InChIKeyRMTKJZVWNNAOLH-MIZPHKNDSA-N
XLogP3.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate with MolForge

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Launch Full Analysis

Related Compounds

1-Benzyl-1-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]pyrrolidin-1-ium
CID 23847522
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3-(4-benzylpiperazin-1-yl)propanoate
CID 162661366
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-(4-benzylpiperazin-1-yl)butanoate
CID 162676862
1-(4-benzylpiperazin-1-yl)-3-(((1S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)oxy)propan-2-ol dihydrochloride
CID 18593486
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-phenylpiperazin-1-yl)acetate
CID 177645601
N-benzyl-N,N-dimethyl-2-[(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)oxy]ethanaminium
CID 3346974
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 4-benzylpiperazine-1-carboxylate
CID 21562891
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-benzylpiperazine-2-carboxylate
CID 21562914
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
CID 23303166
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-(1-phenylpropyl)azetidine-2-carboxylate
CID 23303207
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-(1-phenylethyl)azetidine-2-carboxylate
CID 54360211
(5-methyl-2-propan-2-ylcyclohexyl) (2R)-1,4-dibenzylpiperazine-2-carboxylate
CID 67581695

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate?
The IUPAC name of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate (CID 162653585) is [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate.
What is the SMILES notation for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate?
The canonical SMILES for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CN1CCN(Cc3ccccc3)CC1)C2.
What is the InChIKey of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate?
The InChIKey is RMTKJZVWNNAOLH-MIZPHKNDSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-22(2)19-9-10-23(22,3)20(15-19)27-21(26)17-25-13-11-24(12-14-25)16-18-7-5-4-6-8-18/h4-8,19-20H,9-17H2,1-3H3/t19-,20+,23+/m0/s1.
What are the key properties of [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate?
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate has a molecular weight of 370.54 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-(4-benzylpiperazin-1-yl)acetate is sourced from PubChem (CID 162653585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).