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

C23H31NO3S — CID 24900263

IUPAC(2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
SMILESCCOCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C23H31NO3S/c1-3-27-17-18-28(25,26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)14-16-24-15-4-5-19(24)2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/m1/s1
InChIKeyYMRMKCOJONCFSM-LJQANCHMSA-N
MW401.57 g/mol
LogP4.19
Rot. Bonds9

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

(2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine (PubChem CID 24900263) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is (2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
PubChem CID24900263
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name(2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
SMILESCCOCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C23H31NO3S/c1-3-27-17-18-28(25,26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)14-16-24-15-4-5-19(24)2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/m1/s1
InChIKeyYMRMKCOJONCFSM-LJQANCHMSA-N
XLogP4.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The IUPAC name of (2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine (CID 24900263) is (2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine.
What is the SMILES notation for (2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The canonical SMILES for (2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine is CCOCCS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of (2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The InChIKey is YMRMKCOJONCFSM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-3-27-17-18-28(25,26)23-12-10-22(11-13-23)21-8-6-20(7-9-21)14-16-24-15-4-5-19(24)2/h6-13,19H,3-5,14-18H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
(2R)-1-[2-[4-[4-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine has a molecular weight of 401.57 g/mol, XLogP of 4.19, 9 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-(2-ethoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine is sourced from PubChem (CID 24900263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).