(2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine

C17H25NO3S — CID 95632917

IUPAC(2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESCc1ccccc1[C@H]1C[C@@H](C)N(S(=O)(=O)C2CCOCC2)C1
InChIInChI=1S/C17H25NO3S/c1-13-5-3-4-6-17(13)15-11-14(2)18(12-15)22(19,20)16-7-9-21-10-8-16/h3-6,14-16H,7-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyPNUOPAGRTXGNER-CABCVRRESA-N
MW323.46 g/mol
LogP2.68
Rot. Bonds3

About (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine

(2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine (PubChem CID 95632917) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name(2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
PubChem CID95632917
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine
SMILESCc1ccccc1[C@H]1C[C@@H](C)N(S(=O)(=O)C2CCOCC2)C1
InChIInChI=1S/C17H25NO3S/c1-13-5-3-4-6-17(13)15-11-14(2)18(12-15)22(19,20)16-7-9-21-10-8-16/h3-6,14-16H,7-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyPNUOPAGRTXGNER-CABCVRRESA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The IUPAC name of (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine (CID 95632917) is (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine.
What is the SMILES notation for (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The canonical SMILES for (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine is Cc1ccccc1[C@H]1C[C@@H](C)N(S(=O)(=O)C2CCOCC2)C1.
What is the InChIKey of (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
The InChIKey is PNUOPAGRTXGNER-CABCVRRESA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13-5-3-4-6-17(13)15-11-14(2)18(12-15)22(19,20)16-7-9-21-10-8-16/h3-6,14-16H,7-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine?
(2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine has a molecular weight of 323.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-methyl-4-(2-methylphenyl)-1-(oxan-4-ylsulfonyl)pyrrolidine is sourced from PubChem (CID 95632917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).