phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate

C18H19NO5 — CID 3508890

IUPACphenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H19NO5/c1-12(2)16(19-17(21)15-9-6-10-23-15)18(22)24-11-14(20)13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,19,21)
InChIKeyKRUXPZLWLJACDT-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.46
Rot. Bonds7

About phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate

phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 3508890) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namephenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID3508890
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namephenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C18H19NO5/c1-12(2)16(19-17(21)15-9-6-10-23-15)18(22)24-11-14(20)13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,19,21)
InChIKeyKRUXPZLWLJACDT-UHFFFAOYSA-N
XLogP2.46
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Furan-2-carboxamide deriv., 17
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Furan-2-carboxamide deriv., 19
CID 44236905
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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate (CID 3508890) is phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is KRUXPZLWLJACDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-12(2)16(19-17(21)15-9-6-10-23-15)18(22)24-11-14(20)13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,19,21).
What are the key properties of phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate?
phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 329.35 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 3508890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).