68736 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 15 8 8 8 8 8 7 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 2 3 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 2 3 4 12 26 27 14 28 14 11 13 25 9 10 12 15 11 16 17 13 18 19 14 20 21 22 23 24 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 10 12 15 1 1 11 7 9 14 20 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 6.001 6.8671 5.501 6.501 2.5369 3.403 5.135 5.135 4.269 6.001 4.269 5.135 6.001 3.403 5.672 4.0569 3.6584 6.6116 6.2131 4.269 4.923 4.5244 6.2131 6.6116 5.135 6.8671 4.881 2 1.69 2.19 2.556 0.824 -1.31 -2.81 -1.81 0.19 -0.31 -0.31 -1.31 1.19 -1.31 -1.81 0.5 0.2726 -0.4177 -0.4177 0.2726 -1.93 1.7726 1.0823 -1.8926 -1.2023 -2.43 2.81 2.556 -1.62 6 6 8 11 12 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 263 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C06238020000000000000000000000000000000000002C0000000000000000000000001E08100820000D28C98004000802C002100840009008800000000000000000818800000200120080200440000410009000019848000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(phosphonomethyl)piperidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(phosphonomethyl)-2-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,4<I>R</I>)-4-(phosphonomethyl)piperidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(phosphonomethyl)piperidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(phosphonomethyl)piperidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,4R)-4-(phosphonomethyl)pipecolinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LPMRCCNDNGONCD-RITPCOANSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.06095954 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H14NO5P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.16 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CNC(CC1CP(=O)(O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.06095954 14 2 2 0 0 0 0 0 1 -1