ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate

C18H29NO7 — CID 101260128

About ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate

ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate (PubChem CID 101260128) has the molecular formula C18H29NO7 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate
• PubChem CID: 101260128
• Molecular Formula: C18H29NO7
• Molecular Weight: 371.43 g/mol
• Exact Mass: 371.19
• IUPAC Name: ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate
• SMILES: CCOC(=O)CC(N/C(C)=C/C(C)=O)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
• InChI: InChI=1S/C18H29NO7/c1-7-23-13(21)9-12(19-10(2)8-11(3)20)14-15(22-6)16-17(24-14)26-18(4,5)25-16/h8,12,14-17,19H,7,9H2,1-6H3/b10-8+/t12?,14?,15-,16+,17+/m0/s1
• InChIKey: KKQQXZDOIHKUMB-HZZODRQXSA-N
• XLogP: 1.28
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.43
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate?

The IUPAC name of ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate (CID 101260128) is ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate.

What is the SMILES notation for ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate?

The canonical SMILES for ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate is CCOC(=O)CC(N/C(C)=C/C(C)=O)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.

What is the InChIKey of ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate?

The InChIKey is KKQQXZDOIHKUMB-HZZODRQXSA-N. The full InChI is InChI=1S/C18H29NO7/c1-7-23-13(21)9-12(19-10(2)8-11(3)20)14-15(22-6)16-17(24-14)26-18(4,5)25-16/h8,12,14-17,19H,7,9H2,1-6H3/b10-8+/t12?,14?,15-,16+,17+/m0/s1.

What are the key properties of ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate?

ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate has a molecular weight of 371.43 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(E)-4-oxopent-2-en-2-yl]amino]propanoate is sourced from PubChem (CID 101260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).