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81750-99-4 | 1-Butanone, 1-[hexahydro-2-(2-hydroxyethyl)pyrrolo[1,2-b]isoxazol-3-yl]-
CAS No: 81750-99-4 Catalog No: AG00574V MDL No:
Product Description
Catalog Number:
AG00574V
Chemical Name:
1-Butanone, 1-[hexahydro-2-(2-hydroxyethyl)pyrrolo[1,2-b]isoxazol-3-yl]-
CAS Number:
81750-99-4
Molecular Formula:
C12H21NO3
Molecular Weight:
227.3000
IUPAC Name:
1-[2-(2-hydroxyethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazol-3-yl]butan-1-one
InChI:
InChI=1S/C12H21NO3/c1-2-4-10(15)12-9-5-3-7-13(9)16-11(12)6-8-14/h9,11-12,14H,2-8H2,1H3
InChI Key:
QNYWBMLAKBKJGM-UHFFFAOYSA-N
SMILES:
CCCC(=O)C1C(CCO)ON2C1CCC2
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.152g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
227.304g/mol
Monoisotopic Mass:
227.152g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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