tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate

C22H27NO5 — CID 69047925

IUPACtert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-14-17(24)13-16(23)15-26-18-9-11-20(12-10-18)27-19-7-5-4-6-8-19/h4-12,16-17,24H,13-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyBNVQYELUCDXKCJ-DLBZAZTESA-N
MW385.46 g/mol
LogP4.23
Rot. Bonds5

About tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 69047925) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID69047925
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Nametert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1COc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-14-17(24)13-16(23)15-26-18-9-11-20(12-10-18)27-19-7-5-4-6-8-19/h4-12,16-17,24H,13-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyBNVQYELUCDXKCJ-DLBZAZTESA-N
XLogP4.23
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate (CID 69047925) is tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1COc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is BNVQYELUCDXKCJ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H27NO5/c1-22(2,3)28-21(25)23-14-17(24)13-16(23)15-26-18-9-11-20(12-10-18)27-19-7-5-4-6-8-19/h4-12,16-17,24H,13-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-hydroxy-2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69047925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).