180496 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 38 39 40 41 42 43 44 45 8 8 8 8 7 7 6 6 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 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 13 13 14 14 15 15 15 16 16 17 17 19 19 20 20 21 22 22 22 23 23 23 11 12 18 22 18 7 10 12 11 15 33 8 11 24 9 25 26 10 27 28 29 30 13 14 31 32 16 17 18 34 35 19 36 20 37 21 38 21 39 40 23 41 42 43 44 45 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 5 8 11 24 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 38 39 40 41 42 43 44 45 5.7 4.5981 8.8805 7.7216 3.732 6.2353 4.5411 4.232 3.232 2.923 5.4921 3.732 2.866 2.866 7.1863 3.732 2 7.9295 3.732 2 2.866 9.6237 10.5747 4.6381 4.8385 4.1672 3.2969 2.6256 2.3566 2.613 2.654 2.2554 6.1064 6.8952 7.6749 4.269 1.4631 4.269 1.4631 2.866 9.9147 9.1351 10.3831 11.1644 10.7663 0.4075 -0.3931 2.1059 3.3931 1.1069 2.0548 1.6947 2.6458 2.6458 1.6947 1.3857 0.1069 -0.3931 -1.3931 1.7458 -1.8931 -1.8931 2.4149 -2.8931 -2.8931 -3.3931 2.775 2.466 1.0823 2.7747 3.2624 3.2624 2.7747 1.9469 1.1578 0.1895 -0.5007 2.6613 1.1984 1.3641 -1.5831 -1.5831 -3.2031 -3.2031 -4.0131 3.3225 3.1568 1.8764 2.2744 3.0557 5 8 8 8 8 8 8 7 14 14 16 17 19 20 11 16 17 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000160000000300000000000000000010000001E00100000000C28E19806320883C00400880221D218000200002000000888818800880A60328095319720002096009888071889808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[oxo-[(2S)-1-(1-oxo-2-phenylethyl)-2-pyrrolidinyl]methyl]amino]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[(2<I>S</I>)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-[[(2S)-1-(2-phenylethanoyl)pyrrolidin-2-yl]carbonylamino]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[(2S)-1-(2-phenylacetyl)prolyl]amino]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22N2O4/c1-2-23-16(21)12-18-17(22)14-9-6-10-19(14)15(20)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,22)/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PJNSMUBMSNAEEN-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.15795719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H22N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CNC(=O)C1CCCN1C(=O)CC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 318.15795719 23 1 1 0 0 0 0 0 1 -1