20266 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 18 18 18 19 19 19 9 14 10 17 14 17 14 15 38 17 44 45 8 9 10 11 12 20 21 22 23 24 25 26 27 28 13 29 30 31 32 33 16 34 35 18 36 37 19 39 40 41 42 43 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 10 11 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 38 39 40 41 42 43 44 45 7.7331 4.269 8.5991 3.403 9.4651 2.5369 6.001 5.501 6.8671 5.135 6.501 6.001 5.501 8.5991 10.3312 11.1972 3.403 12.0632 12.9292 5.0261 5.0261 7.2656 6.4685 4.7365 5.5335 5.9641 6.811 7.038 6.476 6.476 6.038 5.191 4.9641 10.7297 9.9326 10.7987 11.5957 9.4651 12.4617 11.6647 12.6192 13.4662 13.2392 2 2.5369 -0.549 -0.549 0.951 -2.049 -0.549 -0.549 -0.549 0.317 -0.049 -1.049 -1.4151 1.183 2.049 -0.049 -0.049 -0.549 -1.049 -0.049 -0.549 0.7155 -0.0815 0.4259 0.4259 -1.524 -1.524 -1.7251 -1.952 -1.1051 0.7845 1.5815 2.359 2.586 1.739 0.4259 0.4259 -1.024 -1.024 -1.169 0.4259 0.4259 -1.086 -0.859 -0.0121 -0.859 0.071 3 7 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 284 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100000000E00E18006020802C004000800000018000000000000000000800800010000020080000C00000516000000008000000D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(carbamoyloxymethyl)-2-methyl-pentyl] N-butylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butylcarbamic acid [2-(carbamoyloxymethyl)-2-methylpentyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(carbamoyloxymethyl)-2-methylpentyl] <I>N</I>-butylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(carbamoyloxymethyl)-2-methylpentyl] N-butylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(aminocarbonyloxymethyl)-2-methyl-pentyl] N-butylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butylcarbamic acid [2-(carbamoyloxymethyl)-2-methyl-pentyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H26N2O4/c1-4-6-8-15-12(17)19-10-13(3,7-5-2)9-18-11(14)16/h4-10H2,1-3H3,(H2,14,16)(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PRBORDFJHHAISJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.18925731 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H26N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=O)OCC(C)(CCC)COC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC(=O)OCC(C)(CCC)COC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 274.18925731 19 1 0 1 0 0 0 0 1 -1