5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole

C21H27FN2O2 — CID 118596342

IUPAC5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole
SMILESCCC1CC[C@@H](CCOCc2c(-c3cccc(F)c3)noc2C2CC2)N1
InChIInChI=1S/C21H27FN2O2/c1-2-17-8-9-18(23-17)10-11-25-13-19-20(15-4-3-5-16(22)12-15)24-26-21(19)14-6-7-14/h3-5,12,14,17-18,23H,2,6-11,13H2,1H3/t17?,18-/m0/s1
InChIKeyQGPHDQKMDSFQGB-ZVAWYAOSSA-N
MW358.46 g/mol
LogP4.80
Rot. Bonds8

About 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole

5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole (PubChem CID 118596342) has the molecular formula C21H27FN2O2 and a molecular weight of 358.46 g/mol. Its IUPAC name is 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole
PubChem CID118596342
Molecular FormulaC21H27FN2O2
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole
SMILESCCC1CC[C@@H](CCOCc2c(-c3cccc(F)c3)noc2C2CC2)N1
InChIInChI=1S/C21H27FN2O2/c1-2-17-8-9-18(23-17)10-11-25-13-19-20(15-4-3-5-16(22)12-15)24-26-21(19)14-6-7-14/h3-5,12,14,17-18,23H,2,6-11,13H2,1H3/t17?,18-/m0/s1
InChIKeyQGPHDQKMDSFQGB-ZVAWYAOSSA-N
XLogP4.80
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.80
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 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole (CID 118596342) is 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole is CCC1CC[C@@H](CCOCc2c(-c3cccc(F)c3)noc2C2CC2)N1.
What is the InChIKey of 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole?
The InChIKey is QGPHDQKMDSFQGB-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H27FN2O2/c1-2-17-8-9-18(23-17)10-11-25-13-19-20(15-4-3-5-16(22)12-15)24-26-21(19)14-6-7-14/h3-5,12,14,17-18,23H,2,6-11,13H2,1H3/t17?,18-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole?
5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole has a molecular weight of 358.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[2-[(2S)-5-ethylpyrrolidin-2-yl]ethoxymethyl]-3-(3-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 118596342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).