646328 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 8 8 8 8 7 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 2 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 12 13 14 14 14 15 15 16 16 16 17 17 18 11 14 11 12 13 18 9 10 12 7 8 11 19 9 20 21 10 22 23 24 25 26 27 13 15 16 28 29 17 30 31 32 33 18 34 35 1 1 2 2 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 1 1 2 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 5.3147 3.5827 5.3147 3.4782 4.4487 4.4487 3.5827 5.3147 3.5827 5.3147 4.4487 4.4487 3.5827 5.3147 2.6691 6.1808 2 2.5 3.9118 3.3706 2.9721 5.9253 5.5268 2.9721 3.3706 5.5268 5.9253 5.1027 4.7042 2.5402 6.4908 6.7177 5.8708 1.3834 2.2478 2.3512 2.3512 -2.6488 -3.6433 -1.1488 0.8512 0.3512 0.3512 -0.6488 -0.6488 1.8512 -2.1488 -2.6488 3.3512 -2.242 3.8512 -2.9852 -3.8512 1.1612 0.9338 0.2436 0.2436 0.9338 -0.5411 -1.2314 -1.2314 -0.5411 3.9338 3.2436 -1.6356 3.3143 4.1612 4.3882 -2.9204 -4.4176 8 8 8 8 8 4 4 13 15 17 13 18 15 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 310 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 0 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 00000371E07238000000000000000000000000000001200000002C0000000000000000018000001E00000000000D04E19006320C830004408800A9D29802820800242000088801CE0CC80E263284B53F871928E4C61198A986BC17020A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-furanyl(oxo)methyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-(furan-2-carbonyl)piperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 1-(furan-2-ylcarbonyl)piperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-furoyl)isonipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H17NO4/c1-2-17-13(16)10-5-7-14(8-6-10)12(15)11-4-3-9-18-11/h3-4,9-10H,2,5-8H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GZBGPLYWYCOXHU-UHFFFAOYSA-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 2021.10.14 251.11575802 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H17NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1CCN(CC1)C(=O)C2=CC=CO2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1CCN(CC1)C(=O)C2=CC=CO2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 251.11575802 18 0 0 0 0 0 0 0 1 1