ethyl 3-amino-1-methylpyrrole-2-carboxylate

C8H12N2O2 — CID 45082654

IUPACethyl 3-amino-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)ccn1C
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)7-6(9)4-5-10(7)2/h4-5H,3,9H2,1-2H3
InChIKeyDDOZZVDOAPIJKO-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.78
Rot. Bonds2

About ethyl 3-amino-1-methylpyrrole-2-carboxylate

ethyl 3-amino-1-methylpyrrole-2-carboxylate (PubChem CID 45082654) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is ethyl 3-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-methylpyrrole-2-carboxylate
PubChem CID45082654
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nameethyl 3-amino-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)ccn1C
InChIInChI=1S/C8H12N2O2/c1-3-12-8(11)7-6(9)4-5-10(7)2/h4-5H,3,9H2,1-2H3
InChIKeyDDOZZVDOAPIJKO-UHFFFAOYSA-N
XLogP0.78
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-methylpyrrole-2-carboxylate (CID 45082654) is ethyl 3-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(N)ccn1C.
What is the InChIKey of ethyl 3-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is DDOZZVDOAPIJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-12-8(11)7-6(9)4-5-10(7)2/h4-5H,3,9H2,1-2H3.
What are the key properties of ethyl 3-amino-1-methylpyrrole-2-carboxylate?
ethyl 3-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 45082654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).