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1263283-77-7 | 1,3-Pyrrolidinedicarboxylic acid, 4-(cyclohexylmethyl)-, 1-(1,1-dimethylethyl) ester, (3R,4R)-rel-
CAS No: 1263283-77-7 Catalog No: AG000SMN MDL No:
Product Description
Catalog Number:
AG000SMN
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-(cyclohexylmethyl)-, 1-(1,1-dimethylethyl) ester, (3R,4R)-rel-
CAS Number:
1263283-77-7
Molecular Formula:
C17H28NO4-
Molecular Weight:
310.4085
IUPAC Name:
(3R,4R)-4-(cyclohexylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C17H29NO4/c1-17(2,3)22-16(21)18-10-13(14(11-18)15(19)20)9-12-7-5-4-6-8-12/h12-14H,4-11H2,1-3H3,(H,19,20)/t13-,14-/m0/s1
InChI Key:
LCYWEDOOYXRWOE-KBPBESRZSA-N
SMILES:
[O-]C(=O)[C@H]1CN(C[C@@H]1CC1CCCCC1)C(=O)OC(C)(C)C
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
311.21g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
311.422g/mol
Monoisotopic Mass:
311.21g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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