2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C12H15NO4 — CID 167786642

IUPAC2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CNC(=O)C2(C(=O)O)CC2C)co1
InChIInChI=1S/C12H15NO4/c1-7-4-12(7,11(15)16)10(14)13-5-9-3-8(2)17-6-9/h3,6-7H,4-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZJXYNPBEEDMMRM-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.32
Rot. Bonds4

About 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid

2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 167786642) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID167786642
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(CNC(=O)C2(C(=O)O)CC2C)co1
InChIInChI=1S/C12H15NO4/c1-7-4-12(7,11(15)16)10(14)13-5-9-3-8(2)17-6-9/h3,6-7H,4-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZJXYNPBEEDMMRM-UHFFFAOYSA-N
XLogP1.32
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 167786642) is 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1cc(CNC(=O)C2(C(=O)O)CC2C)co1.
What is the InChIKey of 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZJXYNPBEEDMMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7-4-12(7,11(15)16)10(14)13-5-9-3-8(2)17-6-9/h3,6-7H,4-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167786642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).