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

C17H25NO — CID 134881812

IUPAC(2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCC[C@H]1CCCC2O[C@@H](c3ccccc3)[C@@H](C)N21
InChIInChI=1S/C17H25NO/c1-3-8-15-11-7-12-16-18(15)13(2)17(19-16)14-9-5-4-6-10-14/h4-6,9-10,13,15-17H,3,7-8,11-12H2,1-2H3/t13-,15+,16?,17-/m1/s1
InChIKeySNEAJGUFSBBTHM-NMBWSBHNSA-N
MW259.39 g/mol
LogP4.13
Rot. Bonds3

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

(2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 134881812) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
PubChem CID134881812
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
SMILESCCC[C@H]1CCCC2O[C@@H](c3ccccc3)[C@@H](C)N21
InChIInChI=1S/C17H25NO/c1-3-8-15-11-7-12-16-18(15)13(2)17(19-16)14-9-5-4-6-10-14/h4-6,9-10,13,15-17H,3,7-8,11-12H2,1-2H3/t13-,15+,16?,17-/m1/s1
InChIKeySNEAJGUFSBBTHM-NMBWSBHNSA-N
XLogP4.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine with MolForge

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Related Compounds

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CID 233190

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine (CID 134881812) is (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is CCC[C@H]1CCCC2O[C@@H](c3ccccc3)[C@@H](C)N21.
What is the InChIKey of (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is SNEAJGUFSBBTHM-NMBWSBHNSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-8-15-11-7-12-16-18(15)13(2)17(19-16)14-9-5-4-6-10-14/h4-6,9-10,13,15-17H,3,7-8,11-12H2,1-2H3/t13-,15+,16?,17-/m1/s1.
What are the key properties of (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine?
(2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 259.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-methyl-2-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 134881812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).