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

C12H20N2O2 — CID 170890916

IUPACethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CC(C)N)c1C
InChIInChI=1S/C12H20N2O2/c1-5-16-12(15)11-8(3)10(6-7(2)13)14-9(11)4/h7,14H,5-6,13H2,1-4H3
InChIKeyXGZISMZGTXDWJE-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.70
Rot. Bonds4

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

ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 170890916) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID170890916
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CC(C)N)c1C
InChIInChI=1S/C12H20N2O2/c1-5-16-12(15)11-8(3)10(6-7(2)13)14-9(11)4/h7,14H,5-6,13H2,1-4H3
InChIKeyXGZISMZGTXDWJE-UHFFFAOYSA-N
XLogP1.70
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(1-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 165352912
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-[(2R)-2-amino-3-ethoxy-3-oxopropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92858887
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
ethyl 5-(3-ethoxy-3-oxoprop-1-enyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 169481298
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-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090612
2-[(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)methyl]propanedioic acid
CID 44718715
5-(2-amino-3-hydroxypropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid;hydrochloride
CID 170893063
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 170890916) is ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CC(C)N)c1C.
What is the InChIKey of ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XGZISMZGTXDWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-16-12(15)11-8(3)10(6-7(2)13)14-9(11)4/h7,14H,5-6,13H2,1-4H3.
What are the key properties of ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-aminopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 170890916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).