(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate

C13H20N2O2 — CID 61310432

IUPAC(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate
SMILESCCC1CCCCC1OC(=O)c1cc(N)c[nH]1
InChIInChI=1S/C13H20N2O2/c1-2-9-5-3-4-6-12(9)17-13(16)11-7-10(14)8-15-11/h7-9,12,15H,2-6,14H2,1H3
InChIKeyWDPYTBQCVBVWJD-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.72
Rot. Bonds3

About (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate

(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate (PubChem CID 61310432) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate
PubChem CID61310432
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate
SMILESCCC1CCCCC1OC(=O)c1cc(N)c[nH]1
InChIInChI=1S/C13H20N2O2/c1-2-9-5-3-4-6-12(9)17-13(16)11-7-10(14)8-15-11/h7-9,12,15H,2-6,14H2,1H3
InChIKeyWDPYTBQCVBVWJD-UHFFFAOYSA-N
XLogP2.72
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate (CID 61310432) is (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate is CCC1CCCCC1OC(=O)c1cc(N)c[nH]1.
What is the InChIKey of (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate?
The InChIKey is WDPYTBQCVBVWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-9-5-3-4-6-12(9)17-13(16)11-7-10(14)8-15-11/h7-9,12,15H,2-6,14H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate?
(2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 4-amino-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 61310432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).