(4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate

C16H19NO5 — CID 126720960

IUPAC(4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate
SMILESO=C1CCC(C(=O)OCCCC(=O)OCc2ccccc2)N1
InChIInChI=1S/C16H19NO5/c18-14-9-8-13(17-14)16(20)21-10-4-7-15(19)22-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,18)
InChIKeyBSXGIUUGSXEZDE-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.33
Rot. Bonds7

About (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate

(4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate (PubChem CID 126720960) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate
PubChem CID126720960
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate
SMILESO=C1CCC(C(=O)OCCCC(=O)OCc2ccccc2)N1
InChIInChI=1S/C16H19NO5/c18-14-9-8-13(17-14)16(20)21-10-4-7-15(19)22-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,18)
InChIKeyBSXGIUUGSXEZDE-UHFFFAOYSA-N
XLogP1.33
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 57351422
(2R)-5-oxo-N-phenylmethoxypyrrolidine-2-carboxamide
CID 103648882
benzyl 4-propanoyloxybutanoate
CID 163613543
2-methoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 156790382
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
benzyl 4-(2-chloro-2-oxoethoxy)butanoate
CID 156706204
benzyl 4-phenylbutanoate
CID 11961623

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate (CID 126720960) is (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate is O=C1CCC(C(=O)OCCCC(=O)OCc2ccccc2)N1.
What is the InChIKey of (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate?
The InChIKey is BSXGIUUGSXEZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c18-14-9-8-13(17-14)16(20)21-10-4-7-15(19)22-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,17,18).
What are the key properties of (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate?
(4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 126720960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).