methyl (2S,4S)-4-(3,4-dimethylphenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(3,4-dimethylphenoxy)pyrrolidine-2-carboxylate

CAS: 1217671-82-3

Formula: C14H19NO3

SMILES: COC(=O)[C@@H]1C[C@@H](CN1)OC1=CC(C)=C(C)C=C1

IUPAC: methyl (2S,4S)-4-(3,4-dimethylphenoxy)pyrrolidine-2-carboxylate

InChI: InChI=1S/C14H19NO3/c1-9-4-5-11(6-10(9)2)18-12-7-13(15-8-12)14(16)17-3/h4-6,12-13,15H,7-8H2,1-3H3/t12-,13-/m0/s1

Composition: C (67.45%), H (7.68%), N (5.62%), O (19.25%)

Molar Mass: 249.31

Atom Count: 37

Heavy Atom Count: 18

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	2
Exact Mass	249.136493476
Formal Charge	0
FSP3	0.5
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	PPFXAAWEECTRNK-STQMWFEESA-N
Lipinski's Rule of Five	1
Molar Refractivity	68.49
Topological Polar Surface Area	47.56
Polarizability	27.15
Ring Count	2
Rotatable Bond Count	4

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