1-tert-butyl 2-methyl (2S,4R)-4-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-1,2-dicarboxylate

1-tert-butyl 2-methyl (2S,4R)-4-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-1,2-dicarboxylate

CAS: 88043-21-4

Formula: C18H25NO7S

SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)OS(=O)(=O)C1=CC=C(C)C=C1

IUPAC: 1-tert-butyl 2-methyl (2S,4R)-4-[(4-methylbenzenesulfonyl)oxy]pyrrolidine-1,2-dicarboxylate

InChI: InChI=1S/C18H25NO7S/c1-12-6-8-14(9-7-12)27(22,23)26-13-10-15(16(20)24-5)19(11-13)17(21)25-18(2,3)4/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1

Composition: C (54.12%), H (6.31%), N (3.51%), O (28.04%), S (8.03%)

Molar Mass: 399.46

Atom Count: 52

Heavy Atom Count: 27

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	2
Exact Mass	399.135173323
Formal Charge	0
FSP3	0.56
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	UKVKNGDXVREPDE-HIFRSBDPSA-N
Lipinski's Rule of Five	1
Molar Refractivity	97.09
Topological Polar Surface Area	99.21
Polarizability	39.23
Ring Count	2
Rotatable Bond Count	7

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