methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate

C12H15NO4 — CID 102503098

IUPACmethyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate
SMILESCOC(=O)[C@@H](C/C=C/c1ccco1)NC(C)=O
InChIInChI=1S/C12H15NO4/c1-9(14)13-11(12(15)16-2)7-3-5-10-6-4-8-17-10/h3-6,8,11H,7H2,1-2H3,(H,13,14)/b5-3+/t11-/m1/s1
InChIKeyBYWQOAQHZFSBBP-JOAKQRRISA-N
MW237.25 g/mol
LogP1.36
Rot. Bonds5

About methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate

methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate (PubChem CID 102503098) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate
PubChem CID102503098
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate
SMILESCOC(=O)[C@@H](C/C=C/c1ccco1)NC(C)=O
InChIInChI=1S/C12H15NO4/c1-9(14)13-11(12(15)16-2)7-3-5-10-6-4-8-17-10/h3-6,8,11H,7H2,1-2H3,(H,13,14)/b5-3+/t11-/m1/s1
InChIKeyBYWQOAQHZFSBBP-JOAKQRRISA-N
XLogP1.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate?
The IUPAC name of methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate (CID 102503098) is methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate.
What is the SMILES notation for methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate?
The canonical SMILES for methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate is COC(=O)[C@@H](C/C=C/c1ccco1)NC(C)=O.
What is the InChIKey of methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate?
The InChIKey is BYWQOAQHZFSBBP-JOAKQRRISA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(14)13-11(12(15)16-2)7-3-5-10-6-4-8-17-10/h3-6,8,11H,7H2,1-2H3,(H,13,14)/b5-3+/t11-/m1/s1.
What are the key properties of methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate?
methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate has a molecular weight of 237.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-acetamido-5-(furan-2-yl)pent-4-enoate is sourced from PubChem (CID 102503098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).