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160598-45-8 | Benzoic acid, 4-(1-pyrrolidinylmethyl)-, methyl ester
CAS No: 160598-45-8 Catalog No: AG001S1Y MDL No:MFCD01452504
Product Description
Catalog Number:
AG001S1Y
Chemical Name:
Benzoic acid, 4-(1-pyrrolidinylmethyl)-, methyl ester
CAS Number:
160598-45-8
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
MDL Number:
MFCD01452504
IUPAC Name:
methyl 4-(pyrrolidin-1-ylmethyl)benzoate
InChI:
InChI=1S/C13H17NO2/c1-16-13(15)12-6-4-11(5-7-12)10-14-8-2-3-9-14/h4-7H,2-3,8-10H2,1H3
InChI Key:
HWBHHIBLFOMXJM-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)CN1CCCC1
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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