(2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine

C21H27NO3S — CID 24897684

IUPAC(2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
SMILESCOCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C21H27NO3S/c1-17-4-3-14-22(17)15-13-18-5-7-19(8-6-18)20-9-11-21(12-10-20)26(23,24)16-25-2/h5-12,17H,3-4,13-16H2,1-2H3/t17-/m1/s1
InChIKeyBPPADGBWXFDIBT-QGZVFWFLSA-N
MW373.52 g/mol
LogP3.76
Rot. Bonds7

About (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine

(2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine (PubChem CID 24897684) has the molecular formula C21H27NO3S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
PubChem CID24897684
Molecular FormulaC21H27NO3S
Molecular Weight373.52 g/mol
Exact Mass373.17
IUPAC Name(2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
SMILESCOCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C21H27NO3S/c1-17-4-3-14-22(17)15-13-18-5-7-19(8-6-18)20-9-11-21(12-10-20)26(23,24)16-25-2/h5-12,17H,3-4,13-16H2,1-2H3/t17-/m1/s1
InChIKeyBPPADGBWXFDIBT-QGZVFWFLSA-N
XLogP3.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The IUPAC name of (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine (CID 24897684) is (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine.
What is the SMILES notation for (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The canonical SMILES for (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine is COCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The InChIKey is BPPADGBWXFDIBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27NO3S/c1-17-4-3-14-22(17)15-13-18-5-7-19(8-6-18)20-9-11-21(12-10-20)26(23,24)16-25-2/h5-12,17H,3-4,13-16H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
(2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine has a molecular weight of 373.52 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine is sourced from PubChem (CID 24897684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).