1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone

C13H19NO2 — CID 51349801

IUPAC1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone
SMILESCC(=O)C1=NOC2(C1)[C@H]1CC[C@H](C1)C2(C)C
InChIInChI=1S/C13H19NO2/c1-8(15)11-7-13(16-14-11)10-5-4-9(6-10)12(13,2)3/h9-10H,4-7H2,1-3H3/t9-,10+,13?/m1/s1
InChIKeyDYJCHNIUBINPNG-GDVCOKDOSA-N
MW221.30 g/mol
LogP2.55
Rot. Bonds1

About 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone

1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone (PubChem CID 51349801) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone
PubChem CID51349801
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone
SMILESCC(=O)C1=NOC2(C1)[C@H]1CC[C@H](C1)C2(C)C
InChIInChI=1S/C13H19NO2/c1-8(15)11-7-13(16-14-11)10-5-4-9(6-10)12(13,2)3/h9-10H,4-7H2,1-3H3/t9-,10+,13?/m1/s1
InChIKeyDYJCHNIUBINPNG-GDVCOKDOSA-N
XLogP2.55
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 51349805
(E)-1-(2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 102483997
1-(5,5-dimethyl-4H-1,2-oxazol-3-yl)ethanone
CID 144552599
(1'R,4'S)-3-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]
CID 71579112
(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl acetate
CID 85385549
3-acetylspiro[4H-1,2-oxazole-5,1'-naphthalene]-2'-one
CID 177476940
ethyl 5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]-4H-1,2-oxazole-3-carboxylate
CID 126965212
2,2,3,3-tetramethylbicyclo[2.1.1]hexane
CID 123143747
ethyl (6R)-6-hydroxy-5,5,6-trimethyl-4H-oxazine-3-carboxylate
CID 23241211
benzyl-dimethyl-[2-oxo-2-[(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]azanium
CID 3624654
8-methoxy-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 165477855
(5S)-3-ethoxycarbonyl-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 71351524

Frequently Asked Questions

What is the IUPAC name of 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone?
The IUPAC name of 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone (CID 51349801) is 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone.
What is the SMILES notation for 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone?
The canonical SMILES for 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone is CC(=O)C1=NOC2(C1)[C@H]1CC[C@H](C1)C2(C)C.
What is the InChIKey of 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone?
The InChIKey is DYJCHNIUBINPNG-GDVCOKDOSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8(15)11-7-13(16-14-11)10-5-4-9(6-10)12(13,2)3/h9-10H,4-7H2,1-3H3/t9-,10+,13?/m1/s1.
What are the key properties of 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone?
1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone has a molecular weight of 221.30 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]ethanone is sourced from PubChem (CID 51349801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).