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72500-25-5 | (S)-Benzyl 2-(cyanomethyl)pyrrolidine-1-carboxylate
CAS No: 72500-25-5 Catalog No: AG005GXE MDL No:MFCD07776656
Product Description
Catalog Number:
AG005GXE
Chemical Name:
(S)-Benzyl 2-(cyanomethyl)pyrrolidine-1-carboxylate
CAS Number:
72500-25-5
Molecular Formula:
C14H16N2O2
Molecular Weight:
244.2890
MDL Number:
MFCD07776656
IUPAC Name:
benzyl (2S)-2-(cyanomethyl)pyrrolidine-1-carboxylate
InChI:
InChI=1S/C14H16N2O2/c15-9-8-13-7-4-10-16(13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2/t13-/m0/s1
InChI Key:
DBEGMXHOBRLDCW-ZDUSSCGKSA-N
SMILES:
N#CC[C@@H]1CCCN1C(=O)OCc1ccccc1
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
244.121g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
244.294g/mol
Monoisotopic Mass:
244.121g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
53.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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