ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

C11H18N2O2 — CID 165352912

IUPACethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)N)c1C
InChIInChI=1S/C11H18N2O2/c1-5-15-11(14)9-6(2)10(7(3)12)13-8(9)4/h7,13H,5,12H2,1-4H3
InChIKeyDZHHNTHXWWJLSE-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.83
Rot. Bonds3

About ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 165352912) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID165352912
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(C)N)c1C
InChIInChI=1S/C11H18N2O2/c1-5-15-11(14)9-6(2)10(7(3)12)13-8(9)4/h7,13H,5,12H2,1-4H3
InChIKeyDZHHNTHXWWJLSE-UHFFFAOYSA-N
XLogP1.83
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170890916
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-(difluoromethylsulfanyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 141457030
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 2,4-dimethyl-5-[(2R)-2-(2,4,5-trimethylfuran-3-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 40730605

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 165352912) is ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(C)N)c1C.
What is the InChIKey of ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DZHHNTHXWWJLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-15-11(14)9-6(2)10(7(3)12)13-8(9)4/h7,13H,5,12H2,1-4H3.
What are the key properties of ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 165352912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).