3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride

C21H28ClNO — CID 3025357

IUPAC3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride
SMILESCC(C)(C)N1CCC(OC(c2ccccc2)c2ccccc2)C1.Cl
InChIInChI=1S/C21H27NO.ClH/c1-21(2,3)22-15-14-19(16-22)23-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19-20H,14-16H2,1-3H3;1H
InChIKeyVFHGAXJKKHZLPL-UHFFFAOYSA-N
MW345.91 g/mol
LogP5.09
Rot. Bonds4

About 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride

3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride (PubChem CID 3025357) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride
PubChem CID3025357
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride
SMILESCC(C)(C)N1CCC(OC(c2ccccc2)c2ccccc2)C1.Cl
InChIInChI=1S/C21H27NO.ClH/c1-21(2,3)22-15-14-19(16-22)23-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19-20H,14-16H2,1-3H3;1H
InChIKeyVFHGAXJKKHZLPL-UHFFFAOYSA-N
XLogP5.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.91
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride?
The IUPAC name of 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride (CID 3025357) is 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride.
What is the SMILES notation for 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride?
The canonical SMILES for 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride is CC(C)(C)N1CCC(OC(c2ccccc2)c2ccccc2)C1.Cl.
What is the InChIKey of 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride?
The InChIKey is VFHGAXJKKHZLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.ClH/c1-21(2,3)22-15-14-19(16-22)23-20(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19-20H,14-16H2,1-3H3;1H.
What are the key properties of 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride?
3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride has a molecular weight of 345.91 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryloxy-1-tert-butylpyrrolidine;hydrochloride is sourced from PubChem (CID 3025357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).