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130609-48-2 | Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2α,3aα,6aα)- (9CI)
CAS No: 130609-48-2 Catalog No: AG000UP9 MDL No:
Product Description
Catalog Number:
AG000UP9
Chemical Name:
Cyclopenta[b]pyrrole-2-carboxylic acid, octahydro-, phenylmethyl ester, (2α,3aα,6aα)- (9CI)
CAS Number:
130609-48-2
Molecular Formula:
C15H19NO2
Molecular Weight:
245.3169
IUPAC Name:
benzyl (2S,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
InChI:
InChI=1S/C15H19NO2/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13-,14+/m1/s1
InChI Key:
KEDWLCOPRDSQBB-MCIONIFRSA-N
SMILES:
O=C([C@H]1N[C@H]2[C@@H](C1)CCC2)OCc1ccccc1
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
245.142g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
245.322g/mol
Monoisotopic Mass:
245.142g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
38.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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