methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate

C13H18N2O4 — CID 86776833

IUPACmethyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CO/N=C(/N)C2CCCC2)o1
InChIInChI=1S/C13H18N2O4/c1-17-13(16)11-7-6-10(19-11)8-18-15-12(14)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3,(H2,14,15)
InChIKeyGMMLZNWPRSBSKQ-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.05
Rot. Bonds5

About methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate

methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate (PubChem CID 86776833) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate
PubChem CID86776833
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CO/N=C(/N)C2CCCC2)o1
InChIInChI=1S/C13H18N2O4/c1-17-13(16)11-7-6-10(19-11)8-18-15-12(14)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3,(H2,14,15)
InChIKeyGMMLZNWPRSBSKQ-UHFFFAOYSA-N
XLogP2.05
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate (CID 86776833) is methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(CO/N=C(/N)C2CCCC2)o1.
What is the InChIKey of methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate?
The InChIKey is GMMLZNWPRSBSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-17-13(16)11-7-6-10(19-11)8-18-15-12(14)9-4-2-3-5-9/h6-7,9H,2-5,8H2,1H3,(H2,14,15).
What are the key properties of methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate?
methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(E)-[amino(cyclopentyl)methylidene]amino]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 86776833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).