benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate

C112H105BrCl8F7N8O19- — CID 172958418

About benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate

benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate (PubChem CID 172958418) has the molecular formula C112H105BrCl8F7N8O19- and a molecular weight of 2363.62 g/mol. Its IUPAC name is benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate.

Molecular Properties

• Compound Name: benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate
• PubChem CID: 172958418
• Molecular Formula: C112H105BrCl8F7N8O19-
• Molecular Weight: 2363.62 g/mol
• Exact Mass: 2357.41
• IUPAC Name: benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)C1CC1.CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1C1CC1.Fc1cccc(Cl)c1-c1noc(C2CC2)c1CBr.O/N=C(\Cl)c1c(F)cccc1Cl.O/N=C/c1c(F)cccc1Cl.O=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1C[C@H]2O.O=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(F)cccc2Cl)noc1C1CC1.O=Cc1c(F)cccc1Cl.OCc1c(-c2c(F)cccc2Cl)noc1C1CC1.[CH3-]
• InChI: InChI=1S/C27H26ClFN2O4.C15H13ClFNO3.C14H17NO3.C13H10BrClFNO.C13H11ClFNO2.C8H12O3.C7H4Cl2FNO.C7H5ClFNO.C7H4ClFO.CH3/c28-21-7-4-8-22(29)24(21)25-20(26(35-30-25)17-9-10-17)15-33-23-12-19-11-18(23)13-31(19)27(32)34-14-16-5-2-1-3-6-16;1-2-20-15(19)12-13(18-21-14(12)8-6-7-8)11-9(16)4-3-5-10(11)17;16-13-7-12-6-11(13)8-15(12)14(17)18-9-10-4-2-1-3-5-10;14-6-8-12(17-18-13(8)7-4-5-7)11-9(15)2-1-3-10(11)16;14-9-2-1-3-10(15)11(9)12-8(6-17)13(18-16-12)7-4-5-7;1-2-11-8(10)5-7(9)6-3-4-6;8-4-2-1-3-5(10)6(4)7(9)11-12;8-6-2-1-3-7(9)5(6)4-10-11;8-6-2-1-3-7(9)5(6)4-10;/h1-8,17-19,23H,9-15H2;3-5,8H,2,6-7H2,1H3;1-5,11-13,16H,6-9H2;1-3,7H,4-6H2;1-3,7,17H,4-6H2;6H,2-5H2,1H3;1-3,12H;1-4,11H;1-4H;1H3/q;;;;;;;;;-1/b;;;;;;11-7-;10-4+;;/t18-,19-,23+;;11-,12-,13+;;;;;;;/m0.0......./s1
• InChIKey: LFQCUEAOTVSRRO-MNZVLPQCSA-N
• XLogP: 29.51
• TPSA: 364.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2363.62
LogP ≤ 5	29.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate?

The IUPAC name of benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate (CID 172958418) is benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate.

What is the SMILES notation for benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate?

The canonical SMILES for benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate is CCOC(=O)CC(=O)C1CC1.CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1C1CC1.Fc1cccc(Cl)c1-c1noc(C2CC2)c1CBr.O/N=C(\Cl)c1c(F)cccc1Cl.O/N=C/c1c(F)cccc1Cl.O=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1C[C@H]2O.O=C(OCc1ccccc1)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(-c2c(F)cccc2Cl)noc1C1CC1.O=Cc1c(F)cccc1Cl.OCc1c(-c2c(F)cccc2Cl)noc1C1CC1.[CH3-].

What is the InChIKey of benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate?

The InChIKey is LFQCUEAOTVSRRO-MNZVLPQCSA-N. The full InChI is InChI=1S/C27H26ClFN2O4.C15H13ClFNO3.C14H17NO3.C13H10BrClFNO.C13H11ClFNO2.C8H12O3.C7H4Cl2FNO.C7H5ClFNO.C7H4ClFO.CH3/c28-21-7-4-8-22(29)24(21)25-20(26(35-30-25)17-9-10-17)15-33-23-12-19-11-18(23)13-31(19)27(32)34-14-16-5-2-1-3-6-16;1-2-20-15(19)12-13(18-21-14(12)8-6-7-8)11-9(16)4-3-5-10(11)17;16-13-7-12-6-11(13)8-15(12)14(17)18-9-10-4-2-1-3-5-10;14-6-8-12(17-18-13(8)7-4-5-7)11-9(15)2-1-3-10(11)16;14-9-2-1-3-10(15)11(9)12-8(6-17)13(18-16-12)7-4-5-7;1-2-11-8(10)5-7(9)6-3-4-6;8-4-2-1-3-5(10)6(4)7(9)11-12;8-6-2-1-3-7(9)5(6)4-10-11;8-6-2-1-3-7(9)5(6)4-10;/h1-8,17-19,23H,9-15H2;3-5,8H,2,6-7H2,1H3;1-5,11-13,16H,6-9H2;1-3,7H,4-6H2;1-3,7,17H,4-6H2;6H,2-5H2,1H3;1-3,12H;1-4,11H;1-4H;1H3/q;;;;;;;;;-1/b;;;;;;11-7-;10-4+;;/t18-,19-,23+;;11-,12-,13+;;;;;;;/m0.0......./s1.

What are the key properties of benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate?

benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate has a molecular weight of 2363.62 g/mol, XLogP of 29.51, 26 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,4S,5R)-5-[[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate;benzyl (1S,4S,5R)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate;4-(bromomethyl)-3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole;carbanide;2-chloro-6-fluorobenzaldehyde;(1Z)-2-chloro-6-fluoro-N-hydroxybenzenecarboximidoyl chloride;[3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methanol;(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;ethyl 3-(2-chloro-6-fluorophenyl)-5-cyclopropyl-1,2-oxazole-4-carboxylate;ethyl 3-cyclopropyl-3-oxopropanoate is sourced from PubChem (CID 172958418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).