Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate

C₁₃H₂₅NO₃S — CID 63915893

About Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate

Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate (PubChem CID 63915893) has the molecular formula C₁₃H₂₅NO₃S and a molecular weight of 275.41 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate.

Molecular Properties

• Compound Name: Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
• PubChem CID: 63915893
• Molecular Formula: C₁₃H₂₅NO₃S
• Molecular Weight: 275.41 g/mol
• Exact Mass: 275.16
• IUPAC Name: ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
• SMILES: CCNC(CSCCOC)(C(=O)OCC)C1CC1
• InChI: InChI=1S/C13H25NO3S/c1-4-14-13(11-6-7-11,12(15)17-5-2)10-18-9-8-16-3/h11,14H,4-10H2,1-3H3
• InChIKey: QUTADKIBDSUFTH-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	275.41
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate?

The IUPAC name of Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate (CID 63915893) is ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate.

What is the SMILES notation for Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate?

The canonical SMILES for Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate is CCNC(CSCCOC)(C(=O)OCC)C1CC1.

What is the InChIKey of Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate?

The InChIKey is QUTADKIBDSUFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-14-13(11-6-7-11,12(15)17-5-2)10-18-9-8-16-3/h11,14H,4-10H2,1-3H3.

What are the key properties of Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate?

Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate has a molecular weight of 275.41 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate is sourced from PubChem (CID 63915893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63915893 — identifiers, structure, computed properties (public domain)

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