(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine

C25H35N — CID 59628644

IUPAC(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)[C@@H]2CCCN2)cc1
InChIInChI=1S/C25H35N/c1-24(2,3)20-13-9-18(10-14-20)23(22-8-7-17-26-22)19-11-15-21(16-12-19)25(4,5)6/h9-16,22-23,26H,7-8,17H2,1-6H3/t22-/m0/s1
InChIKeyYUZYHLKNIXUHLP-QFIPXVFZSA-N
MW349.56 g/mol
LogP6.17
Rot. Bonds3

About (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine

(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine (PubChem CID 59628644) has the molecular formula C25H35N and a molecular weight of 349.56 g/mol. Its IUPAC name is (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine
PubChem CID59628644
Molecular FormulaC25H35N
Molecular Weight349.56 g/mol
Exact Mass349.28
IUPAC Name(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine
SMILESCC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)[C@@H]2CCCN2)cc1
InChIInChI=1S/C25H35N/c1-24(2,3)20-13-9-18(10-14-20)23(22-8-7-17-26-22)19-11-15-21(16-12-19)25(4,5)6/h9-16,22-23,26H,7-8,17H2,1-6H3/t22-/m0/s1
InChIKeyYUZYHLKNIXUHLP-QFIPXVFZSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]pyrrolidine
CID 59629015
(S)-(4-tert-butylphenyl)-[(2R)-pyrrolidin-2-yl]methanol;hydrochloride
CID 135313112
(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine
CID 59628646
(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine
CID 59628977
(2R)-2-[bis(4-propan-2-ylphenyl)methyl]piperidine
CID 59628791
(2S)-2-(4-tert-butylphenyl)-2-[(2R)-piperidin-2-yl]acetamide
CID 10540299
1-(4-tert-butylphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106637049
methyl (2R)-2-(4-tert-butylphenyl)-2-[(2R)-piperidin-2-yl]acetate
CID 52943877
(5S)-5-[bis(4-tert-butylphenyl)methyl]pyrrolidin-2-one
CID 10666429
(2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine
CID 59628690
(2R)-2-[(1R)-1-phenylethyl]pyrrolidine
CID 95732426
1-(4-tert-butyl-2-methylphenyl)-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 116950946

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine?
The IUPAC name of (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine (CID 59628644) is (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine is CC(C)(C)c1ccc(C(c2ccc(C(C)(C)C)cc2)[C@@H]2CCCN2)cc1.
What is the InChIKey of (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine?
The InChIKey is YUZYHLKNIXUHLP-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35N/c1-24(2,3)20-13-9-18(10-14-20)23(22-8-7-17-26-22)19-11-15-21(16-12-19)25(4,5)6/h9-16,22-23,26H,7-8,17H2,1-6H3/t22-/m0/s1.
What are the key properties of (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine?
(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine has a molecular weight of 349.56 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 59628644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).