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101711-17-5 | Benzeneacetic acid, α-hydroxy-α-1-propyn-1-yl-, 1-methyl-3-pyrrolidinyl ester
CAS No: 101711-17-5 Catalog No: AG0005AH MDL No:
Product Description
Catalog Number:
AG0005AH
Chemical Name:
Benzeneacetic acid, α-hydroxy-α-1-propyn-1-yl-, 1-methyl-3-pyrrolidinyl ester
CAS Number:
101711-17-5
Molecular Formula:
C16H19NO3
Molecular Weight:
273.3270
IUPAC Name:
(1-methylpyrrolidin-3-yl) 2-hydroxy-2-phenylpent-3-ynoate
InChI:
InChI=1S/C16H19NO3/c1-3-10-16(19,13-7-5-4-6-8-13)15(18)20-14-9-11-17(2)12-14/h4-8,14,19H,9,11-12H2,1-2H3
InChI Key:
MWQQUDKRJVZOJN-UHFFFAOYSA-N
SMILES:
CC#CC(c1ccccc1)(C(=O)OC1CCN(C1)C)O
NSC Number:
665329
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.136g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
273.332g/mol
Monoisotopic Mass:
273.136g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
49.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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