bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol

C21H27NO — CID 11616543

IUPACbis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1
InChIInChI=1S/C21H27NO/c1-14-8-15(2)11-18(10-14)21(23,20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20,22-23H,5-7H2,1-4H3/t20-/m0/s1
InChIKeyMXIOBZPVLNQGIU-FQEVSTJZSA-N
MW309.45 g/mol
LogP3.91
Rot. Bonds3

About bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol

bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 11616543) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol
PubChem CID11616543
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Namebis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol
SMILESCc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1
InChIInChI=1S/C21H27NO/c1-14-8-15(2)11-18(10-14)21(23,20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20,22-23H,5-7H2,1-4H3/t20-/m0/s1
InChIKeyMXIOBZPVLNQGIU-FQEVSTJZSA-N
XLogP3.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol (CID 11616543) is bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol is Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1.
What is the InChIKey of bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is MXIOBZPVLNQGIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27NO/c1-14-8-15(2)11-18(10-14)21(23,20-6-5-7-22-20)19-12-16(3)9-17(4)13-19/h8-13,20,22-23H,5-7H2,1-4H3/t20-/m0/s1.
What are the key properties of bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol?
bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 309.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dimethylphenyl)-[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 11616543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).