methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate

C22H25NO4 — CID 22107148

IUPACmethyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(CCCCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C22H25NO4/c1-26-22(25)19-15-20(21(24)23-19)27-18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3,(H,23,24)
InChIKeyKPAHTIHXFQJPRD-UHFFFAOYSA-N
MW367.44 g/mol
LogP3.06
Rot. Bonds8

About methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate

methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate (PubChem CID 22107148) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate
PubChem CID22107148
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Namemethyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(CCCCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C22H25NO4/c1-26-22(25)19-15-20(21(24)23-19)27-18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3,(H,23,24)
InChIKeyKPAHTIHXFQJPRD-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 53.06
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 methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate (CID 22107148) is methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccc(CCCCc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate?
The InChIKey is KPAHTIHXFQJPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-22(25)19-15-20(21(24)23-19)27-18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3,(H,23,24).
What are the key properties of methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate?
methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-4-[4-(4-phenylbutyl)phenoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 22107148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).