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1260894-61-8 | 1,4-Piperidinedicarboxylic acid, 3-(trifluoromethyl)-, 1-(phenylmethyl) ester
CAS No: 1260894-61-8 Catalog No: AG000RKR MDL No:
Product Description
Catalog Number:
AG000RKR
Chemical Name:
1,4-Piperidinedicarboxylic acid, 3-(trifluoromethyl)-, 1-(phenylmethyl) ester
CAS Number:
1260894-61-8
Molecular Formula:
C15H15F3NO4-
Molecular Weight:
330.2791
IUPAC Name:
1-phenylmethoxycarbonyl-3-(trifluoromethyl)piperidine-4-carboxylic acid
InChI:
InChI=1S/C15H16F3NO4/c16-15(17,18)12-8-19(7-6-11(12)13(20)21)14(22)23-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,20,21)
InChI Key:
YMRZPOCXCNKFOU-UHFFFAOYSA-N
SMILES:
[O-]C(=O)C1CCN(CC1C(F)(F)F)C(=O)OCc1ccccc1
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.103g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.291g/mol
Monoisotopic Mass:
331.103g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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