32322 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 17 17 17 12 16 13 18 16 18 7 16 26 18 39 40 8 9 19 9 20 21 22 23 11 12 13 14 15 24 25 27 28 29 30 31 32 33 17 34 35 36 37 38 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 10 11 12 13 14 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 5.366 8.366 3.866 9.866 3.866 9.866 2.866 2 2 6.866 6.866 5.866 7.866 6.866 6 4.366 6 9.366 3.0265 1.3894 2.212 2.212 1.3894 7.0781 7.4766 4.176 5.2834 5.9737 8.4486 7.7584 7.486 6.866 6.246 5.788 5.3894 5.38 6 6.62 10.486 9.556 0.9815 -0.7505 0.1155 0.1155 1.8476 -1.6165 1.8476 1.3476 2.3476 0.1155 -0.8845 0.1155 0.1155 1.1155 -1.3845 0.9815 -2.3845 -0.7505 1.2487 1.2399 0.7649 2.9302 2.4552 -1.4671 -0.7768 2.3845 -0.0965 -0.4951 0.3276 0.7261 1.1155 1.7355 1.1155 -0.8019 -1.4922 -2.3845 -3.0045 -2.3845 -1.6165 -2.1535 3 10 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000001800000000000000000000000000000000000000001E00100000000E28E18006020802C004000800000018000000000000000000800800010000020000000C00000516000000008000000D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(carbamoyloxymethyl)-2-methyl-pentyl] N-cyclopropylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclopropylcarbamic 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>-cyclopropylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(carbamoyloxymethyl)-2-methylpentyl] N-cyclopropylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(aminocarbonyloxymethyl)-2-methyl-pentyl] N-cyclopropylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-cyclopropylcarbamic acid [2-(carbamoyloxymethyl)-2-methyl-pentyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H22N2O4/c1-3-6-12(2,7-17-10(13)15)8-18-11(16)14-9-4-5-9/h9H,3-8H2,1-2H3,(H2,13,15)(H,14,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PTEUWWFEEPASRM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.15795719 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H22N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 258.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(C)(COC(=O)N)COC(=O)NC1CC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(C)(COC(=O)N)COC(=O)NC1CC1 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 2021.10.14 258.15795719 18 1 0 1 0 0 0 0 1 -1