(5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate

C62H81Cl4F3N6O17 — CID 158144955

About (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate

(5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate (PubChem CID 158144955) has the molecular formula C62H81Cl4F3N6O17 and a molecular weight of 1381.16 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate.

Molecular Properties

• Compound Name: (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate
• PubChem CID: 158144955
• Molecular Formula: C62H81Cl4F3N6O17
• Molecular Weight: 1381.16 g/mol
• Exact Mass: 1378.44
• IUPAC Name: (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate
• SMILES: CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(C3CCC4OC(C)(C)O[C@H]4C3)c(F)c2)C(=O)O1.CCOC(=O)C(Cl)Cl.NC[C@H]1CN(c2ccc(C3CCC(O)[C@@H](O)C3)c(F)c2)C(=O)O1.O=C(NC[C@H]1CN(c2ccc(C3CCC(O)[C@@H](O)C3)c(F)c2)C(=O)O1)C(Cl)Cl
• InChI: InChI=1S/C24H33FN2O6.C18H21Cl2FN2O5.C16H21FN2O4.C4H6Cl2O2/c1-23(2,3)33-21(28)26-12-16-13-27(22(29)30-16)15-7-8-17(18(25)11-15)14-6-9-19-20(10-14)32-24(4,5)31-19;19-16(20)17(26)22-7-11-8-23(18(27)28-11)10-2-3-12(13(21)6-10)9-1-4-14(24)15(25)5-9;17-13-6-10(19-8-11(7-18)23-16(19)22)2-3-12(13)9-1-4-14(20)15(21)5-9;1-2-8-4(7)3(5)6/h7-8,11,14,16,19-20H,6,9-10,12-13H2,1-5H3,(H,26,28);2-3,6,9,11,14-16,24-25H,1,4-5,7-8H2,(H,22,26);2-3,6,9,11,14-15,20-21H,1,4-5,7-8,18H2;3H,2H2,1H3/t14?,16-,19?,20-;2*9?,11-,14?,15-;/m000./s1
• InChIKey: FUKCUXITWAAQIV-IXOOOVDVSA-N
• XLogP: 8.98
• TPSA: 307.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1381.16
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate?

The IUPAC name of (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate (CID 158144955) is (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate.

What is the SMILES notation for (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate?

The canonical SMILES for (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate is CC(C)(C)OC(=O)NC[C@H]1CN(c2ccc(C3CCC4OC(C)(C)O[C@H]4C3)c(F)c2)C(=O)O1.CCOC(=O)C(Cl)Cl.NC[C@H]1CN(c2ccc(C3CCC(O)[C@@H](O)C3)c(F)c2)C(=O)O1.O=C(NC[C@H]1CN(c2ccc(C3CCC(O)[C@@H](O)C3)c(F)c2)C(=O)O1)C(Cl)Cl.

What is the InChIKey of (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate?

The InChIKey is FUKCUXITWAAQIV-IXOOOVDVSA-N. The full InChI is InChI=1S/C24H33FN2O6.C18H21Cl2FN2O5.C16H21FN2O4.C4H6Cl2O2/c1-23(2,3)33-21(28)26-12-16-13-27(22(29)30-16)15-7-8-17(18(25)11-15)14-6-9-19-20(10-14)32-24(4,5)31-19;19-16(20)17(26)22-7-11-8-23(18(27)28-11)10-2-3-12(13(21)6-10)9-1-4-14(24)15(25)5-9;17-13-6-10(19-8-11(7-18)23-16(19)22)2-3-12(13)9-1-4-14(20)15(21)5-9;1-2-8-4(7)3(5)6/h7-8,11,14,16,19-20H,6,9-10,12-13H2,1-5H3,(H,26,28);2-3,6,9,11,14-16,24-25H,1,4-5,7-8H2,(H,22,26);2-3,6,9,11,14-15,20-21H,1,4-5,7-8,18H2;3H,2H2,1H3/t14?,16-,19?,20-;2*9?,11-,14?,15-;/m000./s1.

What are the key properties of (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate?

(5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate has a molecular weight of 1381.16 g/mol, XLogP of 8.98, 14 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(aminomethyl)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-1,3-oxazolidin-2-one;tert-butyl N-[[(5S)-3-[4-[(3aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate;2,2-dichloro-N-[[(5S)-3-[4-[(3S)-3,4-dihydroxycyclohexyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;ethyl 2,2-dichloroacetate is sourced from PubChem (CID 158144955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).