71304604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 11 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 16 17 17 17 19 19 19 3 11 14 13 14 18 19 18 8 9 14 10 20 21 12 22 23 13 24 25 15 16 17 13 18 26 27 28 29 30 31 32 33 34 35 36 37 7 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6.3301 6.3301 5.4641 4.5981 2.866 3.732 5.4641 6.3301 4.5981 6.3301 6.3301 4.5981 5.4641 5.4641 6.3301 7.3301 5.3301 3.732 2 6.5422 6.9407 3.9875 4.386 6.9407 6.5422 5.7101 6.3301 6.9501 7.3301 7.9501 7.3301 5.3301 4.7101 5.3301 2.31 1.4631 1.69 3.5 -1.5 3 -1.5 1.5 3 -0 0.5 0.5 1.5 -2.5 1.5 2 -1 -3.5 -2.5 -2.5 2 2 -0.0826 0.6077 0.6077 -0.0826 1.3923 2.0826 -3.5 -4.12 -3.5 -3.12 -2.5 -1.88 -1.88 -2.5 -3.12 2.5369 2.31 1.4631 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 386 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723820000000000000000000000000000000000000200000000000000000000000001E00000000000C44C18006020803000400880200D018008000002020000008010800480004080020000C10000206008821020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;1-tert-butoxycarbonyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-3,6-dihydro-2H-pyridin-4-olate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2<I>H</I>-pyridin-4-olate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-olate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-olate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;1-tert-butoxycarbonyl-5-carbomethoxy-3,6-dihydro-2H-pyridin-4-olate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H19NO5.Na/c1-12(2,3)18-11(16)13-6-5-9(14)8(7-13)10(15)17-4;/h14H,5-7H2,1-4H3;/q;+1/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XYFFUINZKZQGOW-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.10826696 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H18NNaO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.26 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)N1CCC(=C(C1)C(=O)OC)[O-].[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)OC(=O)N1CCC(=C(C1)C(=O)OC)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.10826696 19 0 0 0 0 0 0 0 2 -1