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127626-37-3 | 1-Pyrrolidinecarboxylic acid, 2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]-, (4-nitrophenyl)methyl ester, (2S,4R)-
CAS No: 127626-37-3 Catalog No: AG000X87 MDL No:MFCD18800446
Product Description
Catalog Number:
AG000X87
Chemical Name:
1-Pyrrolidinecarboxylic acid, 2-(hydroxymethyl)-4-[(methylsulfonyl)oxy]-, (4-nitrophenyl)methyl ester, (2S,4R)-
CAS Number:
127626-37-3
Molecular Formula:
C14H18N2O8S
Molecular Weight:
374.3663
MDL Number:
MFCD18800446
IUPAC Name:
(4-nitrophenyl)methyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
InChI:
InChI=1S/C14H18N2O8S/c1-25(21,22)24-13-6-12(8-17)15(7-13)14(18)23-9-10-2-4-11(5-3-10)16(19)20/h2-5,12-13,17H,6-9H2,1H3/t12-,13+/m0/s1
InChI Key:
VEJXAWBFJHWZOI-QWHCGFSZSA-N
SMILES:
OC[C@@H]1C[C@H](CN1C(=O)OCc1ccc(cc1)[N+](=O)[O-])OS(=O)(=O)C
Properties
Complexity:
577
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
374.078g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
374.364g/mol
Monoisotopic Mass:
374.078g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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