ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate

C12H20N2O2 — CID 105422127

IUPACethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CCCN(C)C
InChIInChI=1S/C12H20N2O2/c1-4-16-12(15)11-7-5-9-14(11)10-6-8-13(2)3/h5,7,9H,4,6,8,10H2,1-3H3
InChIKeyKHMRYKWBJCDMLS-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.62
Rot. Bonds6

About ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate

ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate (PubChem CID 105422127) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
PubChem CID105422127
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CCCN(C)C
InChIInChI=1S/C12H20N2O2/c1-4-16-12(15)11-7-5-9-14(11)10-6-8-13(2)3/h5,7,9H,4,6,8,10H2,1-3H3
InChIKeyKHMRYKWBJCDMLS-UHFFFAOYSA-N
XLogP1.62
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate (CID 105422127) is ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1CCCN(C)C.
What is the InChIKey of ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The InChIKey is KHMRYKWBJCDMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-16-12(15)11-7-5-9-14(11)10-6-8-13(2)3/h5,7,9H,4,6,8,10H2,1-3H3.
What are the key properties of ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105422127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).