5363146 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 13 8 14 13 14 6 13 14 9 10 15 11 12 16 17 18 19 20 21 22 23 24 25 26 27 28 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 13 6 14 -1 2 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 8.0622 3.732 7.1962 4.5981 6.3301 5.4641 8.9282 2.866 9.7942 8.9282 2 2.866 7.1962 4.5981 8.9282 2.866 9.4842 10.3312 10.1042 9.5482 8.9282 8.3082 2.31 1.4631 1.69 2.246 2.866 3.486 -0.25 0.25 1.25 -1.25 -0.25 0.25 0.25 -0.25 -0.25 1.25 0.25 -1.25 0.25 -0.25 -0.37 0.37 -0.7869 -0.56 0.2869 1.25 1.87 1.25 0.7869 0.56 -0.2869 -1.25 -1.87 -1.25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 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 00000371C0733800000000000000000000000000000000000000000000000000000000000000001E00080000000814A080020208000004000A00000018000000000000000000000000000000000000000800000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isopropyl (NE)-N-isopropoxycarbonyliminocarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (NE)-N-[oxo(propan-2-yloxy)methyl]iminocarbamic acid propan-2-yl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (<I>N</I><I>E</I>)-<I>N</I>-propan-2-yloxycarbonyliminocarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (NE)-N-propan-2-yloxycarbonyliminocarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propan-2-yl (NE)-N-propan-2-yloxycarbonyliminocarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (NE)-N-isopropoxycarbonyliminocarbamic acid isopropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H14N2O4/c1-5(2)13-7(11)9-10-8(12)14-6(3)4/h5-6H,1-4H3/b10-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VVWRJUBEIPHGQF-MDZDMXLPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.09535693 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H14N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)N=NC(=O)OC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)OC(=O)/N=N/C(=O)OC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 202.09535693 14 0 0 0 1 1 0 0 1 1