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123000-45-3 | Cyclopentaneacetic acid, 3-methyl-2-(nitromethyl)-5-oxo-, (1S,2R,3S)-
CAS No: 123000-45-3 Catalog No: AG000JYG MDL No:
Product Description
Catalog Number:
AG000JYG
Chemical Name:
Cyclopentaneacetic acid, 3-methyl-2-(nitromethyl)-5-oxo-, (1S,2R,3S)-
CAS Number:
123000-45-3
Molecular Formula:
C9H13NO5
Molecular Weight:
215.2032
IUPAC Name:
2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetic acid
InChI:
InChI=1S/C9H13NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6-,7+/m0/s1
InChI Key:
YPCIKCQPODDZAT-LYFYHCNISA-N
SMILES:
[O-][N+](=O)C[C@@H]1[C@@H](C)CC(=O)[C@H]1CC(=O)O
Properties
Complexity:
295
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
215.079g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
215.205g/mol
Monoisotopic Mass:
215.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
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