(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine

C22H23NOS — CID 44818806

IUPAC(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine
SMILESc1cc(-c2ccc(Cc3ccc(OC[C@H]4CCCN4)cc3)cc2)cs1
InChIInChI=1S/C22H23NOS/c1-2-21(23-12-1)15-24-22-9-5-18(6-10-22)14-17-3-7-19(8-4-17)20-11-13-25-16-20/h3-11,13,16,21,23H,1-2,12,14-15H2/t21-/m1/s1
InChIKeySQTQDPVUMYCCFJ-OAQYLSRUSA-N
MW349.50 g/mol
LogP5.14
Rot. Bonds6

About (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine

(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine (PubChem CID 44818806) has the molecular formula C22H23NOS and a molecular weight of 349.50 g/mol. Its IUPAC name is (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine
PubChem CID44818806
Molecular FormulaC22H23NOS
Molecular Weight349.50 g/mol
Exact Mass349.15
IUPAC Name(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine
SMILESc1cc(-c2ccc(Cc3ccc(OC[C@H]4CCCN4)cc3)cc2)cs1
InChIInChI=1S/C22H23NOS/c1-2-21(23-12-1)15-24-22-9-5-18(6-10-22)14-17-3-7-19(8-4-17)20-11-13-25-16-20/h3-11,13,16,21,23H,1-2,12,14-15H2/t21-/m1/s1
InChIKeySQTQDPVUMYCCFJ-OAQYLSRUSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.50
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine?
The IUPAC name of (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine (CID 44818806) is (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine.
What is the SMILES notation for (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine?
The canonical SMILES for (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine is c1cc(-c2ccc(Cc3ccc(OC[C@H]4CCCN4)cc3)cc2)cs1.
What is the InChIKey of (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine?
The InChIKey is SQTQDPVUMYCCFJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H23NOS/c1-2-21(23-12-1)15-24-22-9-5-18(6-10-22)14-17-3-7-19(8-4-17)20-11-13-25-16-20/h3-11,13,16,21,23H,1-2,12,14-15H2/t21-/m1/s1.
What are the key properties of (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine?
(2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine has a molecular weight of 349.50 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[(4-thiophen-3-ylphenyl)methyl]phenoxy]methyl]pyrrolidine is sourced from PubChem (CID 44818806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).