ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate

C13H18N2O3 — CID 135837382

IUPACethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=C2CCCCC2)N=C1N
InChIInChI=1S/C13H18N2O3/c1-2-18-13(17)9-11(16)10(15-12(9)14)8-6-4-3-5-7-8/h16H,2-7H2,1H3,(H2,14,15)
InChIKeyDLOOPSUZIFWDCF-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.95
Rot. Bonds2

About ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate

ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate (PubChem CID 135837382) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate
PubChem CID135837382
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=C2CCCCC2)N=C1N
InChIInChI=1S/C13H18N2O3/c1-2-18-13(17)9-11(16)10(15-12(9)14)8-6-4-3-5-7-8/h16H,2-7H2,1H3,(H2,14,15)
InChIKeyDLOOPSUZIFWDCF-UHFFFAOYSA-N
XLogP1.95
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate (CID 135837382) is ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=C2CCCCC2)N=C1N.
What is the InChIKey of ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate?
The InChIKey is DLOOPSUZIFWDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-13(17)9-11(16)10(15-12(9)14)8-6-4-3-5-7-8/h16H,2-7H2,1H3,(H2,14,15).
What are the key properties of ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate?
ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-cyclohexylidene-4-hydroxypyrrole-3-carboxylate is sourced from PubChem (CID 135837382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).