butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C26H35NO4 — CID 54387812

IUPACbutyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](O)CC1COc1ccccc1CCCCc1ccccc1
InChIInChI=1S/C26H35NO4/c1-2-3-17-30-26(29)27-19-24(28)18-23(27)20-31-25-16-10-9-15-22(25)14-8-7-13-21-11-5-4-6-12-21/h4-6,9-12,15-16,23-24,28H,2-3,7-8,13-14,17-20H2,1H3/t23?,24-/m1/s1
InChIKeyVEMRFYPUFIPIGC-XMMISQBUSA-N
MW425.57 g/mol
LogP5.00
Rot. Bonds11

About butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate

butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 54387812) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID54387812
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namebutyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](O)CC1COc1ccccc1CCCCc1ccccc1
InChIInChI=1S/C26H35NO4/c1-2-3-17-30-26(29)27-19-24(28)18-23(27)20-31-25-16-10-9-15-22(25)14-8-7-13-21-11-5-4-6-12-21/h4-6,9-12,15-16,23-24,28H,2-3,7-8,13-14,17-20H2,1H3/t23?,24-/m1/s1
InChIKeyVEMRFYPUFIPIGC-XMMISQBUSA-N
XLogP5.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
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 butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 54387812) is butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1C[C@H](O)CC1COc1ccccc1CCCCc1ccccc1.
What is the InChIKey of butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VEMRFYPUFIPIGC-XMMISQBUSA-N. The full InChI is InChI=1S/C26H35NO4/c1-2-3-17-30-26(29)27-19-24(28)18-23(27)20-31-25-16-10-9-15-22(25)14-8-7-13-21-11-5-4-6-12-21/h4-6,9-12,15-16,23-24,28H,2-3,7-8,13-14,17-20H2,1H3/t23?,24-/m1/s1.
What are the key properties of butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4R)-4-hydroxy-2-[[2-(4-phenylbutyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54387812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).