[5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate

C21H23NO4 — CID 173408992

IUPAC[5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate
SMILESO=C(CCC1CCC(OC(=O)c2ccccc2)N1)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c23-20(25-15-16-7-3-1-4-8-16)14-12-18-11-13-19(22-18)26-21(24)17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2
InChIKeyJWUWRUUUZUBTJH-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.45
Rot. Bonds7

About [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate

[5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate (PubChem CID 173408992) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate.

Molecular Properties

Compound Name[5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate
PubChem CID173408992
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate
SMILESO=C(CCC1CCC(OC(=O)c2ccccc2)N1)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c23-20(25-15-16-7-3-1-4-8-16)14-12-18-11-13-19(22-18)26-21(24)17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2
InChIKeyJWUWRUUUZUBTJH-UHFFFAOYSA-N
XLogP3.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
benzyl benzoate
CID 2345
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
CID 86321634
benzyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 4868209
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 3-(5-oxo-1,3-oxazolidin-4-yl)propanoate
CID 166811067
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-[(4-oxo-4-phenylmethoxybutyl)-(3-oxo-3-phenylmethoxypropyl)amino]butanoate
CID 134252022
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
azane;benzyl 3-phenylpropanoate
CID 175136325
4-O-amino 1-O-benzyl butanedioate
CID 54013080
benzyl 3-(4-benzyl-3,6-dioxopiperazin-2-yl)propanoate
CID 123664935

Frequently Asked Questions

What is the IUPAC name of [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate?
The IUPAC name of [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate (CID 173408992) is [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate.
What is the SMILES notation for [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate?
The canonical SMILES for [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate is O=C(CCC1CCC(OC(=O)c2ccccc2)N1)OCc1ccccc1.
What is the InChIKey of [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate?
The InChIKey is JWUWRUUUZUBTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-20(25-15-16-7-3-1-4-8-16)14-12-18-11-13-19(22-18)26-21(24)17-9-5-2-6-10-17/h1-10,18-19,22H,11-15H2.
What are the key properties of [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate?
[5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate has a molecular weight of 353.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-2-yl] benzoate is sourced from PubChem (CID 173408992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).