tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C28H33NO3S — CID 69001111

IUPACtert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2ccc(Cc3ccc(OCC4CCCN4C(=O)OC(C)(C)C)cc3)cc2)s1
InChIInChI=1S/C28H33NO3S/c1-20-7-16-26(33-20)23-12-8-21(9-13-23)18-22-10-14-25(15-11-22)31-19-24-6-5-17-29(24)27(30)32-28(2,3)4/h7-16,24H,5-6,17-19H2,1-4H3
InChIKeyMXWYQXIRLLVMPO-UHFFFAOYSA-N
MW463.64 g/mol
LogP7.09
Rot. Bonds6

About tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 69001111) has the molecular formula C28H33NO3S and a molecular weight of 463.64 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID69001111
Molecular FormulaC28H33NO3S
Molecular Weight463.64 g/mol
Exact Mass463.22
IUPAC Nametert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(-c2ccc(Cc3ccc(OCC4CCCN4C(=O)OC(C)(C)C)cc3)cc2)s1
InChIInChI=1S/C28H33NO3S/c1-20-7-16-26(33-20)23-12-8-21(9-13-23)18-22-10-14-25(15-11-22)31-19-24-6-5-17-29(24)27(30)32-28(2,3)4/h7-16,24H,5-6,17-19H2,1-4H3
InChIKeyMXWYQXIRLLVMPO-UHFFFAOYSA-N
XLogP7.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.64
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 69001111) is tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is Cc1ccc(-c2ccc(Cc3ccc(OCC4CCCN4C(=O)OC(C)(C)C)cc3)cc2)s1.
What is the InChIKey of tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MXWYQXIRLLVMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3S/c1-20-7-16-26(33-20)23-12-8-21(9-13-23)18-22-10-14-25(15-11-22)31-19-24-6-5-17-29(24)27(30)32-28(2,3)4/h7-16,24H,5-6,17-19H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 463.64 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[4-(5-methylthiophen-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69001111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).