ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate

C13H19BrN2O3 — CID 168952545

IUPACethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(Br)n(CC2CNCCO2)c1C
InChIInChI=1S/C13H19BrN2O3/c1-3-18-13(17)11-6-12(14)16(9(11)2)8-10-7-15-4-5-19-10/h6,10,15H,3-5,7-8H2,1-2H3
InChIKeyVSJLNUIMHJIPHM-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.72
Rot. Bonds4

About ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate

ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 168952545) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID168952545
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Nameethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(Br)n(CC2CNCCO2)c1C
InChIInChI=1S/C13H19BrN2O3/c1-3-18-13(17)11-6-12(14)16(9(11)2)8-10-7-15-4-5-19-10/h6,10,15H,3-5,7-8H2,1-2H3
InChIKeyVSJLNUIMHJIPHM-UHFFFAOYSA-N
XLogP1.72
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(morpholin-2-ylmethoxy)benzoate
CID 19983185
triethyl 2-[(2S)-morpholin-2-yl]ethane-1,1,1-tricarboxylate
CID 165157175
ethyl 4-[(2S)-morpholin-2-yl]benzoate
CID 167721608
ethyl 3-[(2S)-morpholin-2-yl]propanoate
CID 118409650
1-(5-bromo-2-methylphenyl)-2-morpholin-2-ylethanone
CID 116919972
ethyl 1-(cyclohexylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 90379201
2-methyl-4-(morpholin-2-ylmethylamino)benzamide
CID 113287167
N-(5-bromo-2-methylphenyl)-N-methyl-2-morpholin-2-ylacetamide
CID 115178201
ethyl 1-(2-morpholin-2-ylethyl)-4-phenylpiperidine-4-carboxylate
CID 20833920
ethyl 4-bromo-1-[[(2S)-oxiran-2-yl]methyl]pyrrole-2-carboxylate
CID 155376661
ethyl morpholine-2-carboxylate;dihydrochloride
CID 127258967
1-(2-amino-5-methyl-3-pyridinyl)-2-morpholin-2-ylethanone
CID 116586378

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate (CID 168952545) is ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(Br)n(CC2CNCCO2)c1C.
What is the InChIKey of ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is VSJLNUIMHJIPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-3-18-13(17)11-6-12(14)16(9(11)2)8-10-7-15-4-5-19-10/h6,10,15H,3-5,7-8H2,1-2H3.
What are the key properties of ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate?
ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 331.21 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-methyl-1-(morpholin-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 168952545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).