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145451-90-7 | 4-Oxazolidinecarboxylic acid, 2-(1,1-dimethylethyl)-4-(1-hydroxy-2-methylpropyl)-3-(phenylmethyl)-, methyl ester, [2R-[2α,4α,4(S*)]]- (9CI)
CAS No: 145451-90-7 Catalog No: AG001D26 MDL No:
Product Description
Catalog Number:
AG001D26
Chemical Name:
4-Oxazolidinecarboxylic acid, 2-(1,1-dimethylethyl)-4-(1-hydroxy-2-methylpropyl)-3-(phenylmethyl)-, methyl ester, [2R-[2α,4α,4(S*)]]- (9CI)
CAS Number:
145451-90-7
Molecular Formula:
C20H31NO4
Molecular Weight:
349.4644
IUPAC Name:
methyl (2R,4R)-3-benzyl-2-tert-butyl-4-[(1S)-1-hydroxy-2-methylpropyl]-1,3-oxazolidine-4-carboxylate
InChI:
InChI=1S/C20H31NO4/c1-14(2)16(22)20(18(23)24-6)13-25-17(19(3,4)5)21(20)12-15-10-8-7-9-11-15/h7-11,14,16-17,22H,12-13H2,1-6H3/t16-,17+,20+/m0/s1
InChI Key:
QCRKOHCZGTXCPI-SQGPQFPESA-N
SMILES:
COC(=O)[C@@]1(CO[C@@H](N1Cc1ccccc1)C(C)(C)C)[C@H](C(C)C)O
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
349.225g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
349.471g/mol
Monoisotopic Mass:
349.225g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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