ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate

C13H19NO5 — CID 86708360

IUPACethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCC(O)CC2)OCC1=O
InChIInChI=1S/C13H19NO5/c1-2-18-13(17)11-10(16)7-19-12(11)14-8-3-5-9(15)6-4-8/h8-9,14-15H,2-7H2,1H3
InChIKeyYPFNOHSKZMOEDY-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.25
Rot. Bonds4

About ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate

ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate (PubChem CID 86708360) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate
PubChem CID86708360
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Nameethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=C(NC2CCC(O)CC2)OCC1=O
InChIInChI=1S/C13H19NO5/c1-2-18-13(17)11-10(16)7-19-12(11)14-8-3-5-9(15)6-4-8/h8-9,14-15H,2-7H2,1H3
InChIKeyYPFNOHSKZMOEDY-UHFFFAOYSA-N
XLogP0.25
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate (CID 86708360) is ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate is CCOC(=O)C1=C(NC2CCC(O)CC2)OCC1=O.
What is the InChIKey of ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate?
The InChIKey is YPFNOHSKZMOEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-2-18-13(17)11-10(16)7-19-12(11)14-8-3-5-9(15)6-4-8/h8-9,14-15H,2-7H2,1H3.
What are the key properties of ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate?
ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxycyclohexyl)amino]-4-oxofuran-3-carboxylate is sourced from PubChem (CID 86708360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).