trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate

C18H20ClN3O5 — CID 155153681

About trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate

trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate (PubChem CID 155153681) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate
• PubChem CID: 155153681
• Molecular Formula: C18H20ClN3O5
• Molecular Weight: 393.83 g/mol
• Exact Mass: 393.11
• IUPAC Name: trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate
• SMILES: CCOC(=O)[C@H]1CCC[C@H](Oc2cnc(-c3onc(C)c3C(=O)Cl)cn2)C1
• InChI: InChI=1S/C18H20ClN3O5/c1-3-25-18(24)11-5-4-6-12(7-11)26-14-9-20-13(8-21-14)16-15(17(19)23)10(2)22-27-16/h8-9,11-12H,3-7H2,1-2H3/t11-,12-/m0/s1
• InChIKey: SKVBXXLOBGWUDQ-RYUDHWBXSA-N
• XLogP: 3.32
• TPSA: 104.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.83
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate?

The IUPAC name of trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate (CID 155153681) is trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate.

What is the SMILES notation for trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate?

The canonical SMILES for trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate is CCOC(=O)[C@H]1CCC[C@H](Oc2cnc(-c3onc(C)c3C(=O)Cl)cn2)C1.

What is the InChIKey of trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate?

The InChIKey is SKVBXXLOBGWUDQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-3-25-18(24)11-5-4-6-12(7-11)26-14-9-20-13(8-21-14)16-15(17(19)23)10(2)22-27-16/h8-9,11-12H,3-7H2,1-2H3/t11-,12-/m0/s1.

What are the key properties of trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate?

trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-ethyl (1S,3S)-3-[5-(4-carbonochloridoyl-3-methyl-1,2-oxazol-5-yl)pyrazin-2-yl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 155153681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).