(3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

C16H23NO — CID 40538297

IUPAC(3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCC[C@H]1CCC[C@@H]2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C16H23NO/c1-2-7-14-10-6-11-16-17(14)15(12-18-16)13-8-4-3-5-9-13/h3-5,8-9,14-16H,2,6-7,10-12H2,1H3/t14-,15+,16-/m0/s1
InChIKeyMMRHZVHXMBZJQT-XHSDSOJGSA-N
MW245.37 g/mol
LogP3.74
Rot. Bonds3

About (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine

(3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 40538297) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID40538297
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCC[C@H]1CCC[C@@H]2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C16H23NO/c1-2-7-14-10-6-11-16-17(14)15(12-18-16)13-8-4-3-5-9-13/h3-5,8-9,14-16H,2,6-7,10-12H2,1H3/t14-,15+,16-/m0/s1
InChIKeyMMRHZVHXMBZJQT-XHSDSOJGSA-N
XLogP3.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(-)-2-Cyano-6-phenyloxazolopiperidine
CID 2724819
(3S,5R,8aS)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 13819722
Hexahydro-3-phenyl-5H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 435740
(2S,3S)-3-(4-fluorophenyl)-2,4-dimethylmorpholine
CID 132530885
(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
(3R,5R)-5-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11074832
3-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
CID 12104267
Phenyl propyl morpholine
CID 70003996
3-(4-Fluorophenyl)-4-methylmorpholine
CID 19966913
(3S)-3-(4-fluorophenyl)-4-methylmorpholine
CID 22870754
3-(2,5-Difluorophenyl)-4-propan-2-ylmorpholine
CID 58334512
3-(3-Fluorophenyl)-4-propan-2-ylmorpholine
CID 58334540

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 40538297) is (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is CCC[C@H]1CCC[C@@H]2OC[C@H](c3ccccc3)N12.
What is the InChIKey of (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is MMRHZVHXMBZJQT-XHSDSOJGSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-7-14-10-6-11-16-17(14)15(12-18-16)13-8-4-3-5-9-13/h3-5,8-9,14-16H,2,6-7,10-12H2,1H3/t14-,15+,16-/m0/s1.
What are the key properties of (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 245.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 40538297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).