[(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate

C13H17NO4 — CID 174560408

IUPAC[(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate
SMILESCc1ccoc1C(=O)NOC(=O)C1CCCCC1
InChIInChI=1S/C13H17NO4/c1-9-7-8-17-11(9)12(15)14-18-13(16)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,14,15)
InChIKeyWSNRARZKDSRVID-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.36
Rot. Bonds2

About [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate

[(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate (PubChem CID 174560408) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate
PubChem CID174560408
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate
SMILESCc1ccoc1C(=O)NOC(=O)C1CCCCC1
InChIInChI=1S/C13H17NO4/c1-9-7-8-17-11(9)12(15)14-18-13(16)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,14,15)
InChIKeyWSNRARZKDSRVID-UHFFFAOYSA-N
XLogP2.36
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate?
The IUPAC name of [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate (CID 174560408) is [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate.
What is the SMILES notation for [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate?
The canonical SMILES for [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate is Cc1ccoc1C(=O)NOC(=O)C1CCCCC1.
What is the InChIKey of [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate?
The InChIKey is WSNRARZKDSRVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-7-8-17-11(9)12(15)14-18-13(16)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,14,15).
What are the key properties of [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate?
[(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate has a molecular weight of 251.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methylfuran-2-carbonyl)amino] cyclohexanecarboxylate is sourced from PubChem (CID 174560408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).