methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate

C12H15NO4 — CID 175475304

IUPACmethyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(=O)NC(C)C)o1
InChIInChI=1S/C12H15NO4/c1-8(2)13-12(15)10-6-4-9(17-10)5-7-11(14)16-3/h4-8H,1-3H3,(H,13,15)
InChIKeyYXDOIGIDRCIDSA-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.60
Rot. Bonds4

About methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate

methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate (PubChem CID 175475304) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate
PubChem CID175475304
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(=O)NC(C)C)o1
InChIInChI=1S/C12H15NO4/c1-8(2)13-12(15)10-6-4-9(17-10)5-7-11(14)16-3/h4-8H,1-3H3,(H,13,15)
InChIKeyYXDOIGIDRCIDSA-UHFFFAOYSA-N
XLogP1.60
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate (CID 175475304) is methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate is COC(=O)C=Cc1ccc(C(=O)NC(C)C)o1.
What is the InChIKey of methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate?
The InChIKey is YXDOIGIDRCIDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(2)13-12(15)10-6-4-9(17-10)5-7-11(14)16-3/h4-8H,1-3H3,(H,13,15).
What are the key properties of methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate?
methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate has a molecular weight of 237.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(propan-2-ylcarbamoyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 175475304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).