ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid

C57H75BrN8O8S3 — CID 157077354

About ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid

ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid (PubChem CID 157077354) has the molecular formula C57H75BrN8O8S3 and a molecular weight of 1176.38 g/mol. Its IUPAC name is ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid
• PubChem CID: 157077354
• Molecular Formula: C57H75BrN8O8S3
• Molecular Weight: 1176.38 g/mol
• Exact Mass: 1174.41
• IUPAC Name: ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid
• SMILES: CCOC(=O)CBr.CCOC(=O)CCC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.NC1CCC(Oc2ncnc3sc4c(c23)CCC4)CC1.O=C(O)CCC1CCC(Oc2ncnc3sc4c(c23)CCC4)CC1
• InChI: InChI=1S/C20H27N3O2S.C18H22N2O3S.C15H19N3OS.C4H7BrO2/c1-2-25-17(24)11-8-13-6-9-14(10-7-13)23-19-18-15-4-3-5-16(15)26-20(18)22-12-21-19;21-15(22)9-6-11-4-7-12(8-5-11)23-17-16-13-2-1-3-14(13)24-18(16)20-10-19-17;16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14;1-2-7-4(6)3-5/h12-14H,2-11H2,1H3,(H,21,22,23);10-12H,1-9H2,(H,21,22);8-10H,1-7,16H2;2-3H2,1H3
• InChIKey: ADCYCUDZLYHCFX-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 223.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.38
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid?

The IUPAC name of ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid (CID 157077354) is ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid.

What is the SMILES notation for ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid?

The canonical SMILES for ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid is CCOC(=O)CBr.CCOC(=O)CCC1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.NC1CCC(Oc2ncnc3sc4c(c23)CCC4)CC1.O=C(O)CCC1CCC(Oc2ncnc3sc4c(c23)CCC4)CC1.

What is the InChIKey of ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid?

The InChIKey is ADCYCUDZLYHCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S.C18H22N2O3S.C15H19N3OS.C4H7BrO2/c1-2-25-17(24)11-8-13-6-9-14(10-7-13)23-19-18-15-4-3-5-16(15)26-20(18)22-12-21-19;21-15(22)9-6-11-4-7-12(8-5-11)23-17-16-13-2-1-3-14(13)24-18(16)20-10-19-17;16-9-4-6-10(7-5-9)19-14-13-11-2-1-3-12(11)20-15(13)18-8-17-14;1-2-7-4(6)3-5/h12-14H,2-11H2,1H3,(H,21,22,23);10-12H,1-9H2,(H,21,22);8-10H,1-7,16H2;2-3H2,1H3.

What are the key properties of ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid?

ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid has a molecular weight of 1176.38 g/mol, XLogP of 12.25, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-bromoacetate;ethyl 3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]propanoate;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;3-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexyl]propanoic acid is sourced from PubChem (CID 157077354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).