(4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole

C17H24N2O — CID 135021024

IUPAC(4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
SMILESCCCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1
InChIInChI=1S/C17H24N2O/c1-2-3-11-15-16(14-9-5-4-6-10-14)18-20-17(15)19-12-7-8-13-19/h4-6,9-10,15,17H,2-3,7-8,11-13H2,1H3/t15-,17-/m0/s1
InChIKeyBSTACVKIGWWSJM-RDJZCZTQSA-N
MW272.39 g/mol
LogP3.65
Rot. Bonds5

About (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole

(4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole (PubChem CID 135021024) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
PubChem CID135021024
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
SMILESCCCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1
InChIInChI=1S/C17H24N2O/c1-2-3-11-15-16(14-9-5-4-6-10-14)18-20-17(15)19-12-7-8-13-19/h4-6,9-10,15,17H,2-3,7-8,11-13H2,1H3/t15-,17-/m0/s1
InChIKeyBSTACVKIGWWSJM-RDJZCZTQSA-N
XLogP3.65
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole (CID 135021024) is (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole is CCCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1.
What is the InChIKey of (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The InChIKey is BSTACVKIGWWSJM-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-3-11-15-16(14-9-5-4-6-10-14)18-20-17(15)19-12-7-8-13-19/h4-6,9-10,15,17H,2-3,7-8,11-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
(4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole has a molecular weight of 272.39 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-butyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 135021024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).