[4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate

C16H19NO5 — CID 175932694

IUPAC[4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCOc1ccc(C(=O)CCCOC(=O)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C16H19NO5/c1-21-12-6-4-11(5-7-12)14(18)3-2-10-22-16(20)13-8-9-15(19)17-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyGAISQFBOIHBZQI-ZDUSSCGKSA-N
MW305.33 g/mol
LogP1.48
Rot. Bonds7

About [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate

[4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 175932694) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID175932694
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name[4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCOc1ccc(C(=O)CCCOC(=O)[C@@H]2CCC(=O)N2)cc1
InChIInChI=1S/C16H19NO5/c1-21-12-6-4-11(5-7-12)14(18)3-2-10-22-16(20)13-8-9-15(19)17-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyGAISQFBOIHBZQI-ZDUSSCGKSA-N
XLogP1.48
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 ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate (CID 175932694) is [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate is COc1ccc(C(=O)CCCOC(=O)[C@@H]2CCC(=O)N2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is GAISQFBOIHBZQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19NO5/c1-21-12-6-4-11(5-7-12)14(18)3-2-10-22-16(20)13-8-9-15(19)17-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)/t13-/m0/s1.
What are the key properties of [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate?
[4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-4-oxobutyl] (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 175932694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).