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

C16H22N2O — CID 135021023

IUPAC(4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
SMILESCCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1
InChIInChI=1S/C16H22N2O/c1-2-8-14-15(13-9-4-3-5-10-13)17-19-16(14)18-11-6-7-12-18/h3-5,9-10,14,16H,2,6-8,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyYOJBYJOXFPETDJ-HOCLYGCPSA-N
MW258.37 g/mol
LogP3.26
Rot. Bonds4

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

(4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole (PubChem CID 135021023) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
PubChem CID135021023
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name(4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
SMILESCCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1
InChIInChI=1S/C16H22N2O/c1-2-8-14-15(13-9-4-3-5-10-13)17-19-16(14)18-11-6-7-12-18/h3-5,9-10,14,16H,2,6-8,11-12H2,1H3/t14-,16-/m0/s1
InChIKeyYOJBYJOXFPETDJ-HOCLYGCPSA-N
XLogP3.26
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole (CID 135021023) is (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole is CCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1.
What is the InChIKey of (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The InChIKey is YOJBYJOXFPETDJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H22N2O/c1-2-8-14-15(13-9-4-3-5-10-13)17-19-16(14)18-11-6-7-12-18/h3-5,9-10,14,16H,2,6-8,11-12H2,1H3/t14-,16-/m0/s1.
What are the key properties of (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
(4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole has a molecular weight of 258.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-phenyl-4-propyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 135021023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).