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87190-45-2 | 5-Isoxazolidinecarbonitrile, 2-(1,1-dimethylethyl)-3-phenyl-, cis-
CAS No: 87190-45-2 Catalog No: AG004K1K MDL No:
Product Description
Catalog Number:
AG004K1K
Chemical Name:
5-Isoxazolidinecarbonitrile, 2-(1,1-dimethylethyl)-3-phenyl-, cis-
CAS Number:
87190-45-2
Molecular Formula:
C14H18N2O
Molecular Weight:
230.3055
IUPAC Name:
(3R,5S)-2-tert-butyl-3-phenyl-1,2-oxazolidine-5-carbonitrile
InChI:
InChI=1S/C14H18N2O/c1-14(2,3)16-13(9-12(10-15)17-16)11-7-5-4-6-8-11/h4-8,12-13H,9H2,1-3H3/t12-,13+/m0/s1
InChI Key:
UFSNJTFWSSKMPS-QWHCGFSZSA-N
SMILES:
N#C[C@@H]1C[C@@H](N(O1)C(C)(C)C)c1ccccc1
Properties
Complexity:
306
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
230.142g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.311g/mol
Monoisotopic Mass:
230.142g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
36.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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