methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate

C14H17NO6 — CID 71220604

IUPACmethyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
SMILESCOC(=O)N[C@H](/C=C/c1ccco1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H17NO6/c1-9(16)12(13(17)19-2)11(15-14(18)20-3)7-6-10-5-4-8-21-10/h4-8,11-12H,1-3H3,(H,15,18)/b7-6+/t11-,12?/m1/s1
InChIKeyVNVQLQKHBWKZDX-GNHKTISMSA-N
MW295.29 g/mol
LogP1.40
Rot. Bonds6

About methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate

methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate (PubChem CID 71220604) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
PubChem CID71220604
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate
SMILESCOC(=O)N[C@H](/C=C/c1ccco1)C(C(C)=O)C(=O)OC
InChIInChI=1S/C14H17NO6/c1-9(16)12(13(17)19-2)11(15-14(18)20-3)7-6-10-5-4-8-21-10/h4-8,11-12H,1-3H3,(H,15,18)/b7-6+/t11-,12?/m1/s1
InChIKeyVNVQLQKHBWKZDX-GNHKTISMSA-N
XLogP1.40
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate?
The IUPAC name of methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate (CID 71220604) is methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate.
What is the SMILES notation for methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate?
The canonical SMILES for methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate is COC(=O)N[C@H](/C=C/c1ccco1)C(C(C)=O)C(=O)OC.
What is the InChIKey of methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate?
The InChIKey is VNVQLQKHBWKZDX-GNHKTISMSA-N. The full InChI is InChI=1S/C14H17NO6/c1-9(16)12(13(17)19-2)11(15-14(18)20-3)7-6-10-5-4-8-21-10/h4-8,11-12H,1-3H3,(H,15,18)/b7-6+/t11-,12?/m1/s1.
What are the key properties of methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate?
methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate has a molecular weight of 295.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R)-2-acetyl-5-(furan-2-yl)-3-(methoxycarbonylamino)pent-4-enoate is sourced from PubChem (CID 71220604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).