67358122 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 17 7 7 6 6 6 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 2 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 5 7 8 13 5 6 9 19 20 21 7 13 22 23 24 10 11 12 14 15 25 26 27 28 29 30 31 32 33 16 34 17 35 18 36 18 37 1 1 1 1 3 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 2 1 2 1 1 1 4 5 6 9 19 3 1 6 4 7 13 22 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 3.8968 3.3968 6.6079 3.8968 3.0878 4.7058 4.3968 2.809 3.8968 2.2212 3.618 2 5.6569 4.7628 3.0308 4.7628 3.0308 3.8968 4.4492 2.5214 2.7778 4.8028 5.0033 4.332 2.7228 1.8568 1.7196 3.9825 4.1196 3.2536 1.6356 1.4984 2.3644 5.2998 2.4938 5.2998 2.4938 -3.5784 1.9604 0.3913 0.4216 1.0094 1.0094 1.9604 2.7694 -0.5784 3.5784 3.3572 2.1816 0.7003 -1.0784 -1.0784 -2.0784 -2.0784 -2.5784 0.1401 1.2615 0.4724 0.397 2.0893 2.577 3.9429 4.08 3.214 2.8556 3.7216 3.8588 2.6832 1.8172 1.68 -0.7684 -0.7684 -2.3884 -2.3884 3 3 8 8 8 8 8 8 4 6 9 9 14 15 16 17 9 13 14 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0730000040000000000000000000000000160000000300000000000000000010000001C02000000000D8AC1182432008300000090062042000002000020050008880008028808A02281931184200020800088880F1080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-4-(4-chlorophenyl)-3-pyrrolidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>tert</I>-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H19ClN2/c1-15(2,3)18-9-12(8-17)14(10-18)11-4-6-13(16)7-5-11/h4-7,12,14H,9-10H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IJSAEFJWKUQZIC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.1236763 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H19ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.78 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1CC(C(C1)C2=CC=C(C=C2)Cl)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1CC(C(C1)C2=CC=C(C=C2)Cl)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.1236763 18 2 0 2 0 0 0 0 1 -1