(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine

C25H33NO3S — CID 24897476

IUPAC(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CC3CCOCC3)cc2)cc1
InChIInChI=1S/C25H33NO3S/c1-20-3-2-15-26(20)16-12-21-4-6-23(7-5-21)24-8-10-25(11-9-24)30(27,28)19-22-13-17-29-18-14-22/h4-11,20,22H,2-3,12-19H2,1H3/t20-/m1/s1
InChIKeyVXSRVOYXQATZAM-HXUWFJFHSA-N
MW427.61 g/mol
LogP4.58
Rot. Bonds7

About (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine

(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine (PubChem CID 24897476) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine
PubChem CID24897476
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CC3CCOCC3)cc2)cc1
InChIInChI=1S/C25H33NO3S/c1-20-3-2-15-26(20)16-12-21-4-6-23(7-5-21)24-8-10-25(11-9-24)30(27,28)19-22-13-17-29-18-14-22/h4-11,20,22H,2-3,12-19H2,1H3/t20-/m1/s1
InChIKeyVXSRVOYXQATZAM-HXUWFJFHSA-N
XLogP4.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine?
The IUPAC name of (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine (CID 24897476) is (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine?
The canonical SMILES for (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine is C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)CC3CCOCC3)cc2)cc1.
What is the InChIKey of (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine?
The InChIKey is VXSRVOYXQATZAM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-20-3-2-15-26(20)16-12-21-4-6-23(7-5-21)24-8-10-25(11-9-24)30(27,28)19-22-13-17-29-18-14-22/h4-11,20,22H,2-3,12-19H2,1H3/t20-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine?
(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine has a molecular weight of 427.61 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylmethylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine is sourced from PubChem (CID 24897476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).