4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole

C17H31N3O — CID 176621631

IUPAC4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole
SMILESCn1cnc(CO[C@H]2CN(C(C)(C)C)CC2C(C)(C)C)c1
InChIInChI=1S/C17H31N3O/c1-16(2,3)14-9-20(17(4,5)6)10-15(14)21-11-13-8-19(7)12-18-13/h8,12,14-15H,9-11H2,1-7H3/t14?,15-/m0/s1
InChIKeyHXYSAMHOFLGJJS-LOACHALJSA-N
MW293.45 g/mol
LogP3.08
Rot. Bonds3

About 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole

4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole (PubChem CID 176621631) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole.

Molecular Properties

Compound Name4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole
PubChem CID176621631
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole
SMILESCn1cnc(CO[C@H]2CN(C(C)(C)C)CC2C(C)(C)C)c1
InChIInChI=1S/C17H31N3O/c1-16(2,3)14-9-20(17(4,5)6)10-15(14)21-11-13-8-19(7)12-18-13/h8,12,14-15H,9-11H2,1-7H3/t14?,15-/m0/s1
InChIKeyHXYSAMHOFLGJJS-LOACHALJSA-N
XLogP3.08
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole?
The IUPAC name of 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole (CID 176621631) is 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole.
What is the SMILES notation for 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole?
The canonical SMILES for 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole is Cn1cnc(CO[C@H]2CN(C(C)(C)C)CC2C(C)(C)C)c1.
What is the InChIKey of 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole?
The InChIKey is HXYSAMHOFLGJJS-LOACHALJSA-N. The full InChI is InChI=1S/C17H31N3O/c1-16(2,3)14-9-20(17(4,5)6)10-15(14)21-11-13-8-19(7)12-18-13/h8,12,14-15H,9-11H2,1-7H3/t14?,15-/m0/s1.
What are the key properties of 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole?
4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole has a molecular weight of 293.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,4-ditert-butylpyrrolidin-3-yl]oxymethyl]-1-methylimidazole is sourced from PubChem (CID 176621631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).