tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C27H31NO3S — CID 86611563

IUPACtert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Cc2ccccc2-c2cccs2)cc1
InChIInChI=1S/C27H31NO3S/c1-27(2,3)31-26(29)28-16-6-9-22(28)19-30-23-14-12-20(13-15-23)18-21-8-4-5-10-24(21)25-11-7-17-32-25/h4-5,7-8,10-15,17,22H,6,9,16,18-19H2,1-3H3/t22-/m1/s1
InChIKeyKGPWBKLESFDOFE-JOCHJYFZSA-N
MW449.62 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 86611563) has the molecular formula C27H31NO3S and a molecular weight of 449.62 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID86611563
Molecular FormulaC27H31NO3S
Molecular Weight449.62 g/mol
Exact Mass449.20
IUPAC Nametert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Cc2ccccc2-c2cccs2)cc1
InChIInChI=1S/C27H31NO3S/c1-27(2,3)31-26(29)28-16-6-9-22(28)19-30-23-14-12-20(13-15-23)18-21-8-4-5-10-24(21)25-11-7-17-32-25/h4-5,7-8,10-15,17,22H,6,9,16,18-19H2,1-3H3/t22-/m1/s1
InChIKeyKGPWBKLESFDOFE-JOCHJYFZSA-N
XLogP6.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 86611563) is tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Cc2ccccc2-c2cccs2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KGPWBKLESFDOFE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31NO3S/c1-27(2,3)31-26(29)28-16-6-9-22(28)19-30-23-14-12-20(13-15-23)18-21-8-4-5-10-24(21)25-11-7-17-32-25/h4-5,7-8,10-15,17,22H,6,9,16,18-19H2,1-3H3/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 449.62 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-[(2-thiophen-2-ylphenyl)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86611563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).