methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate

C21H23NO4 — CID 67767166

IUPACmethyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(CCCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C21H23NO4/c1-25-21(24)18-14-19(20(23)22-18)26-17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3,(H,22,23)
InChIKeyKEVKPZNXCGWZFB-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.67
Rot. Bonds7

About methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate

methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate (PubChem CID 67767166) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate
PubChem CID67767166
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc(CCCc3ccccc3)cc2)C(=O)N1
InChIInChI=1S/C21H23NO4/c1-25-21(24)18-14-19(20(23)22-18)26-17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3,(H,22,23)
InChIKeyKEVKPZNXCGWZFB-UHFFFAOYSA-N
XLogP2.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate (CID 67767166) is methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccc(CCCc3ccccc3)cc2)C(=O)N1.
What is the InChIKey of methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate?
The InChIKey is KEVKPZNXCGWZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-25-21(24)18-14-19(20(23)22-18)26-17-12-10-16(11-13-17)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3,(H,22,23).
What are the key properties of methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate?
methyl 5-oxo-4-[4-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.67, 7 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-(3-phenylpropyl)phenoxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67767166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).