[(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone

C22H41N3O — CID 177134902

IUPAC[(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone
SMILESCC1CCC(N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CC3(C)C)CC2)CC1
InChIInChI=1S/C22H41N3O/c1-17-7-9-18(10-8-17)23-11-13-24(14-12-23)20(26)19-15-25(21(2,3)4)16-22(19,5)6/h17-19H,7-16H2,1-6H3/t17?,18?,19-/m1/s1
InChIKeyQIMIOZWJUXIDRV-CTWPCTMYSA-N
MW363.59 g/mol
LogP3.47
Rot. Bonds2

About [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone

[(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone (PubChem CID 177134902) has the molecular formula C22H41N3O and a molecular weight of 363.59 g/mol. Its IUPAC name is [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone
PubChem CID177134902
Molecular FormulaC22H41N3O
Molecular Weight363.59 g/mol
Exact Mass363.32
IUPAC Name[(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone
SMILESCC1CCC(N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CC3(C)C)CC2)CC1
InChIInChI=1S/C22H41N3O/c1-17-7-9-18(10-8-17)23-11-13-24(14-12-23)20(26)19-15-25(21(2,3)4)16-22(19,5)6/h17-19H,7-16H2,1-6H3/t17?,18?,19-/m1/s1
InChIKeyQIMIOZWJUXIDRV-CTWPCTMYSA-N
XLogP3.47
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone?
The IUPAC name of [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone (CID 177134902) is [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone?
The canonical SMILES for [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone is CC1CCC(N2CCN(C(=O)[C@H]3CN(C(C)(C)C)CC3(C)C)CC2)CC1.
What is the InChIKey of [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone?
The InChIKey is QIMIOZWJUXIDRV-CTWPCTMYSA-N. The full InChI is InChI=1S/C22H41N3O/c1-17-7-9-18(10-8-17)23-11-13-24(14-12-23)20(26)19-15-25(21(2,3)4)16-22(19,5)6/h17-19H,7-16H2,1-6H3/t17?,18?,19-/m1/s1.
What are the key properties of [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone?
[(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone has a molecular weight of 363.59 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-tert-butyl-4,4-dimethylpyrrolidin-3-yl]-[4-(4-methylcyclohexyl)piperazin-1-yl]methanone is sourced from PubChem (CID 177134902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).