4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine

C20H40N2O — CID 135174763

IUPAC4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine
SMILESCC(C)(C)OCCN1CC[C@H](CN2CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C20H40N2O/c1-19(2,3)18-8-11-21(12-9-18)15-17-7-10-22(16-17)13-14-23-20(4,5)6/h17-18H,7-16H2,1-6H3/t17-/m1/s1
InChIKeyMJBMJMURSCTOFV-QGZVFWFLSA-N
MW324.55 g/mol
LogP3.88
Rot. Bonds5

About 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine

4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine (PubChem CID 135174763) has the molecular formula C20H40N2O and a molecular weight of 324.55 g/mol. Its IUPAC name is 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine
PubChem CID135174763
Molecular FormulaC20H40N2O
Molecular Weight324.55 g/mol
Exact Mass324.31
IUPAC Name4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine
SMILESCC(C)(C)OCCN1CC[C@H](CN2CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C20H40N2O/c1-19(2,3)18-8-11-21(12-9-18)15-17-7-10-22(16-17)13-14-23-20(4,5)6/h17-18H,7-16H2,1-6H3/t17-/m1/s1
InChIKeyMJBMJMURSCTOFV-QGZVFWFLSA-N
XLogP3.88
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine (CID 135174763) is 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine is CC(C)(C)OCCN1CC[C@H](CN2CCC(C(C)(C)C)CC2)C1.
What is the InChIKey of 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine?
The InChIKey is MJBMJMURSCTOFV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H40N2O/c1-19(2,3)18-8-11-21(12-9-18)15-17-7-10-22(16-17)13-14-23-20(4,5)6/h17-18H,7-16H2,1-6H3/t17-/m1/s1.
What are the key properties of 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine?
4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine has a molecular weight of 324.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 135174763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).