21903942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -1 3 -1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 9 10 18 7 19 20 8 10 11 9 13 14 12 15 16 17 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 10 11 3 1 9 5 8 12 15 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.5 3.9013 2 3.4013 4.5823 4.6701 4.0823 3.2733 3.5823 4.8913 3.4945 2.9945 2.9633 2.7069 3.8638 5.4577 5.2013 4.9467 5.2867 4.4179 1.4739 2.492 -1.4739 -2.492 -0.7694 1.5784 0.7694 0.1816 -0.7694 0.1816 1.5784 -1.5784 0.7186 -0.0705 -1.3218 -0.0705 0.7186 -1.271 1.5136 2.1448 3 3 7 9 6 12 -2 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 219 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0633800000000000000000000000000000160000000000000000000000000000000001E00100000000CA8C18004000802C0000008000090080000000000000000008188000002401A00C020140000061000900000BC37000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminopyrrolidine-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminopyrrolidine-2,4-dicarboxylate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminopyrrolidine-2,4-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminopyrrolidine-2,4-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-azanylpyrrolidine-2,4-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminopyrrolidine-2,4-dicarboxylate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C6H10N2O4/c7-6(5(11)12)1-3(4(9)10)8-2-6/h3,8H,1-2,7H2,(H,9,10)(H,11,12)/p-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XZFMJVJDSYRWDQ-UHFFFAOYSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 172.04840674 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C6H8N2O4-2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 172.14 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NCC1(C(=O)[O-])N)C(=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(NCC1(C(=O)[O-])N)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 172.04840674 12 2 0 2 0 0 0 0 1 -1