10255 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 15 15 12 29 12 14 30 14 8 9 21 7 8 10 16 9 11 17 12 18 19 20 14 22 23 13 15 24 25 26 27 28 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 7 8 10 16 1 1 7 6 11 9 17 2 1 8 5 6 12 18 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 6.0503 6.5855 6.1882 4.4656 4.0823 4.5823 3.5823 4.8913 3.2733 5.1701 2.9945 5.8424 2 5.2746 2.89 5.1947 2.9699 4.9883 2.7069 2.9633 4.0823 5.5168 4.5913 1.9352 1.3834 2.0648 3.3916 2.3236 6.64 6.253 -2.4368 -0.7895 2.0117 2.1928 -1.7374 -0.1985 -0.1985 -1.1496 -1.1496 0.6105 0.6105 -1.4586 0.506 1.605 1.605 -0.2955 -0.2955 -1.762 -0.8974 -1.6865 -2.3574 0.0965 0.8327 1.1226 0.4411 -0.1106 1.9694 1.8572 -2.6284 2.6284 6 6 5 6 7 8 10 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0723800000000000000000000000000000160000000000000000000000000000000001E00100800000D28C18004020802C00200880200D20800000000200000000081880008020012008120044000049000900001BC7F020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S)-3-(carboxymethyl)-4-(1-methylethenyl)-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>S</I>,4<I>S</I>)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S)-3-(carboxymethyl)-4-prop-1-en-2-ylpyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S)-3-(2-hydroxy-2-oxoethyl)-4-prop-1-en-2-yl-pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S)-3-(carboxymethyl)-4-isopropenyl-proline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VLSMHEGGTFMBBZ-OOZYFLPDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.10010796 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H15NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)C1CNC(C1CC(=O)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 213.10010796 15 3 3 0 0 0 0 0 1 -1