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

C18H26N2O — CID 135021025

IUPAC(4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
SMILESCCCCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1
InChIInChI=1S/C18H26N2O/c1-2-3-5-12-16-17(15-10-6-4-7-11-15)19-21-18(16)20-13-8-9-14-20/h4,6-7,10-11,16,18H,2-3,5,8-9,12-14H2,1H3/t16-,18-/m0/s1
InChIKeyCGXLVBHBJNNHBR-WMZOPIPTSA-N
MW286.42 g/mol
LogP4.04
Rot. Bonds6

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

(4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole (PubChem CID 135021025) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name(4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
PubChem CID135021025
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole
SMILESCCCCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1
InChIInChI=1S/C18H26N2O/c1-2-3-5-12-16-17(15-10-6-4-7-11-15)19-21-18(16)20-13-8-9-14-20/h4,6-7,10-11,16,18H,2-3,5,8-9,12-14H2,1H3/t16-,18-/m0/s1
InChIKeyCGXLVBHBJNNHBR-WMZOPIPTSA-N
XLogP4.04
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The IUPAC name of (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole (CID 135021025) is (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The canonical SMILES for (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole is CCCCC[C@H]1C(c2ccccc2)=NO[C@@H]1N1CCCC1.
What is the InChIKey of (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
The InChIKey is CGXLVBHBJNNHBR-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-3-5-12-16-17(15-10-6-4-7-11-15)19-21-18(16)20-13-8-9-14-20/h4,6-7,10-11,16,18H,2-3,5,8-9,12-14H2,1H3/t16-,18-/m0/s1.
What are the key properties of (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole?
(4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole has a molecular weight of 286.42 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-pentyl-3-phenyl-5-pyrrolidin-1-yl-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 135021025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).