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181114-98-7 | 3-Pyrrolidinecarboxylic acid, 4-methyl-1-(phenylmethyl)-, methyl ester, (3S-trans)- (9CI)
CAS No: 181114-98-7 Catalog No: AG0022O4 MDL No:MFCD22420558
Product Description
Catalog Number:
AG0022O4
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-methyl-1-(phenylmethyl)-, methyl ester, (3S-trans)- (9CI)
CAS Number:
181114-98-7
Molecular Formula:
C14H19NO2
Molecular Weight:
233.3062
MDL Number:
MFCD22420558
IUPAC Name:
methyl (3S,4S)-1-benzyl-4-methylpyrrolidine-3-carboxylate
InChI:
InChI=1S/C14H19NO2/c1-11-8-15(10-13(11)14(16)17-2)9-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/t11-,13-/m1/s1
InChI Key:
KLQYKJMMAPSQCP-DGCLKSJQSA-N
SMILES:
COC(=O)[C@@H]1CN(C[C@H]1C)Cc1ccccc1
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
233.142g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.311g/mol
Monoisotopic Mass:
233.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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