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

C14H16N2O — CID 117064224

IUPAC(3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESN#C[C@@H]1CCCC2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2/t12-,13-,14?/m0/s1
InChIKeyGQHMNZGZXHZLEN-RFHHWMCGSA-N
MW228.30 g/mol
LogP2.46
Rot. Bonds1

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

(3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (PubChem CID 117064224) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
PubChem CID117064224
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name(3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESN#C[C@@H]1CCCC2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2/t12-,13-,14?/m0/s1
InChIKeyGQHMNZGZXHZLEN-RFHHWMCGSA-N
XLogP2.46
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
3-[(2S,5S)-9-benzyl-1-oxa-9-azaspiro[4.5]decan-2-yl]propanenitrile
CID 60160420
(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
(2S,3R,5S,8aR)-2-phenyl-3-methyl-5-cyanooxazolidino[3,2-a]piperidine
CID 67807772
Phenyl propyl morpholine
CID 70003996
(3R,5S,8aR)-3-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 69072777
(3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 69074065
2-[3-(2-Fluorophenyl)morpholin-4-yl]acetonitrile
CID 88808305
(3R,8S,8aR)-8-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10727508

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The IUPAC name of (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (CID 117064224) is (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.
What is the SMILES notation for (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The canonical SMILES for (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is N#C[C@@H]1CCCC2OC[C@@H](c3ccccc3)N21.
What is the InChIKey of (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The InChIKey is GQHMNZGZXHZLEN-RFHHWMCGSA-N. The full InChI is InChI=1S/C14H16N2O/c15-9-12-7-4-8-14-16(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-8,10H2/t12-,13-,14?/m0/s1.
What are the key properties of (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
(3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is sourced from PubChem (CID 117064224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).