(3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C16H21NO — CID 10634007

IUPAC(3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCC[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C16H21NO/c1-2-7-14-10-6-11-16-17(14)15(12-18-16)13-8-4-3-5-9-13/h3-6,8-10,14-16H,2,7,11-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyBQLGEJLRFIUXPT-HRCADAONSA-N
MW243.35 g/mol
LogP3.51
Rot. Bonds3

About (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine

(3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 10634007) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID10634007
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCC[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12
InChIInChI=1S/C16H21NO/c1-2-7-14-10-6-11-16-17(14)15(12-18-16)13-8-4-3-5-9-13/h3-6,8-10,14-16H,2,7,11-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyBQLGEJLRFIUXPT-HRCADAONSA-N
XLogP3.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine with MolForge

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Related Compounds

3-Methyl-2-phenyl-1,3-oxazolidine
CID 98113
(-)-2-Cyano-6-phenyloxazolopiperidine
CID 2724819
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
2,3-Dimethyl-2-phenyl-1,3-oxazolidine
CID 388442
3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
4-(1-Phenylbutyl)morpholine--hydrogen chloride (1/1)
CID 3057372
Triethylamine, 1,1'-dimethyl-2''-(phenethyloxy)-
CID 213756
4-(1-Phenylethyl)morpholine--hydrogen chloride (1/1)
CID 3057369
Benzenemethanaminium, N-[2-(dodecyloxy)ethyl]-N,N-dimethyl-, chloride
CID 11965151
2-Phenyl-3-propan-2-yl-1,3-oxazolidine
CID 254611

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 10634007) is (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is CCC[C@H]1C=CC[C@H]2OC[C@@H](c3ccccc3)N12.
What is the InChIKey of (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is BQLGEJLRFIUXPT-HRCADAONSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-7-14-10-6-11-16-17(14)15(12-18-16)13-8-4-3-5-9-13/h3-6,8-10,14-16H,2,7,11-12H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 243.35 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8aR)-3-phenyl-5-propyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 10634007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).