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1215032-39-5 | Cyclopentanecarboxylic acid, 3-benzoyl-, (1S,3R)-
CAS No: 1215032-39-5 Catalog No: AG001539 MDL No:
Product Description
Catalog Number:
AG001539
Chemical Name:
Cyclopentanecarboxylic acid, 3-benzoyl-, (1S,3R)-
CAS Number:
1215032-39-5
Molecular Formula:
C13H14O3
Molecular Weight:
218.2485
IUPAC Name:
(1S,3R)-3-benzoylcyclopentane-1-carboxylic acid
InChI:
InChI=1S/C13H14O3/c14-12(9-4-2-1-3-5-9)10-6-7-11(8-10)13(15)16/h1-5,10-11H,6-8H2,(H,15,16)/t10-,11+/m1/s1
InChI Key:
BXPBLRRKIQAMIP-MNOVXSKESA-N
SMILES:
OC(=O)[C@H]1CC[C@H](C1)C(=O)c1ccccc1
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
218.094g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
218.252g/mol
Monoisotopic Mass:
218.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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