25244862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 3 -1 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 11 13 13 14 14 7 11 10 12 12 14 22 7 9 10 8 15 10 16 17 11 12 18 13 14 19 20 21 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 7 1 6 8 15 1 1 9 6 11 12 18 3 1 11 1 9 13 14 19 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 4.665 2 4.3049 5.9521 7.7528 3.7139 3.7139 2.7056 4.665 2.7056 5.2528 4.974 6.2528 6.7528 3.5827 2.7074 2.0856 4.2266 6.5628 6.8604 6.1702 8.0628 1.3592 -0.6626 -1.9531 -1.4179 1.4162 0.0501 1.0501 1.0543 -0.2589 0.046 0.5501 -1.2099 0.5501 1.4162 1.8899 1.6743 1.0551 -0.6973 0.0132 2.0267 1.6282 1.9531 6 3 7 9 15 12 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723800000000000000000000000000580160000000000000000580000000000000001E0000080000082CE18006000803000600880021D2180080080020200000080188000802140C0001200F10000366009810020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>Z</I>,5<I>R</I>)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z,5R)-3-(2-oxidanylethylidene)-7-oxidanylidene-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3Z,5R)-3-(2-hydroxyethylidene)-7-keto-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HZZVJAQRINQKSD-SVVJFQMGSA-M Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.04024736 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C8H8NO5- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]2N(C1=O)C(/C(=C/CO)/O2)C(=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 198.04024736 14 2 1 1 1 1 0 0 1 -1