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1217615-09-2 | Benzoic acid, 5-iodo-2-(2R)-2-pyrrolidinyl-, methyl ester
CAS No: 1217615-09-2 Catalog No: AG0015UF MDL No:
Product Description
Catalog Number:
AG0015UF
Chemical Name:
Benzoic acid, 5-iodo-2-(2R)-2-pyrrolidinyl-, methyl ester
CAS Number:
1217615-09-2
Molecular Formula:
C12H14INO2
Molecular Weight:
331.1495
IUPAC Name:
methyl 5-iodo-2-[(2R)-pyrrolidin-2-yl]benzoate
InChI:
InChI=1S/C12H14INO2/c1-16-12(15)10-7-8(13)4-5-9(10)11-3-2-6-14-11/h4-5,7,11,14H,2-3,6H2,1H3/t11-/m1/s1
InChI Key:
OWEFKEHDJNUTPJ-LLVKDONJSA-N
SMILES:
COC(=O)c1cc(I)ccc1[C@H]1CCCN1
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
331.007g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.153g/mol
Monoisotopic Mass:
331.007g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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