(2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine

C16H25N — CID 124515557

IUPAC(2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine
SMILESCC(C)(C)c1ccc(C[C@]2(C)CCCN2)cc1
InChIInChI=1S/C16H25N/c1-15(2,3)14-8-6-13(7-9-14)12-16(4)10-5-11-17-16/h6-9,17H,5,10-12H2,1-4H3/t16-/m0/s1
InChIKeyXSFMVZNRSNRPCV-INIZCTEOSA-N
MW231.38 g/mol
LogP3.67
Rot. Bonds2

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

(2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine (PubChem CID 124515557) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine
PubChem CID124515557
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Name(2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine
SMILESCC(C)(C)c1ccc(C[C@]2(C)CCCN2)cc1
InChIInChI=1S/C16H25N/c1-15(2,3)14-8-6-13(7-9-14)12-16(4)10-5-11-17-16/h6-9,17H,5,10-12H2,1-4H3/t16-/m0/s1
InChIKeyXSFMVZNRSNRPCV-INIZCTEOSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine (CID 124515557) is (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine is CC(C)(C)c1ccc(C[C@]2(C)CCCN2)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine?
The InChIKey is XSFMVZNRSNRPCV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N/c1-15(2,3)14-8-6-13(7-9-14)12-16(4)10-5-11-17-16/h6-9,17H,5,10-12H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine?
(2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine has a molecular weight of 231.38 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)methyl]-2-methylpyrrolidine is sourced from PubChem (CID 124515557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).