(8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one

C14H13NO3 — CID 164674664

IUPAC(8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one
SMILESO=C1OC[C@]2(C#Cc3ccccc3)OCCCN12
InChIInChI=1S/C14H13NO3/c16-13-15-9-4-10-18-14(15,11-17-13)8-7-12-5-2-1-3-6-12/h1-3,5-6H,4,9-11H2/t14-/m0/s1
InChIKeySJFACJNFKBYIHO-AWEZNQCLSA-N
MW243.26 g/mol
LogP1.61
Rot. Bonds

About (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one

(8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one (PubChem CID 164674664) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one.

Molecular Properties

Compound Name(8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one
PubChem CID164674664
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name(8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one
SMILESO=C1OC[C@]2(C#Cc3ccccc3)OCCCN12
InChIInChI=1S/C14H13NO3/c16-13-15-9-4-10-18-14(15,11-17-13)8-7-12-5-2-1-3-6-12/h1-3,5-6H,4,9-11H2/t14-/m0/s1
InChIKeySJFACJNFKBYIHO-AWEZNQCLSA-N
XLogP1.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Phenylethynyl)oxazolidin-2-one
CID 23629254
(4S)-3-ethyl-4-(2-phenylethynyl)-1,3-oxazolidin-2-one
CID 142056305
tert-butyl (3R)-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate
CID 143813367
5-Ethenyl-3-(3-phenylprop-2-ynyl)-1,3-oxazolidin-2-one
CID 57386244
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethynyl)-1,3-oxazolidine-3-carboxylate
CID 102094085
Tert-butyl 3-methyl-3-(3-phenylprop-2-ynoxy)pyrrolidine-1-carboxylate
CID 103916217
7-[(2E)-3-phenylprop-2-en-1-yl]hexahydro[1,3]oxazolo[3,4-a]pyrazin-3-one formate
CID 131929471
7-(3-phenylprop-2-enyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 171134917

Frequently Asked Questions

What is the IUPAC name of (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one?
The IUPAC name of (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one (CID 164674664) is (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one.
What is the SMILES notation for (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one?
The canonical SMILES for (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one is O=C1OC[C@]2(C#Cc3ccccc3)OCCCN12.
What is the InChIKey of (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one?
The InChIKey is SJFACJNFKBYIHO-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H13NO3/c16-13-15-9-4-10-18-14(15,11-17-13)8-7-12-5-2-1-3-6-12/h1-3,5-6H,4,9-11H2/t14-/m0/s1.
What are the key properties of (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one?
(8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one has a molecular weight of 243.26 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-8a-(2-phenylethynyl)-2,3,4,8-tetrahydro-[1,3]oxazolo[4,3-b][1,3]oxazin-6-one is sourced from PubChem (CID 164674664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).