ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H25FN2O4 — CID 43065686

IUPACethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCOC(c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C21H25FN2O4/c1-4-27-21(26)19-13(2)20(23-14(19)3)17(25)11-24-9-10-28-18(12-24)15-5-7-16(22)8-6-15/h5-8,18,23H,4,9-12H2,1-3H3
InChIKeyKFBRRTPWTQDRJM-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.20
Rot. Bonds6

About ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 43065686) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID43065686
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Nameethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2CCOC(c3ccc(F)cc3)C2)c1C
InChIInChI=1S/C21H25FN2O4/c1-4-27-21(26)19-13(2)20(23-14(19)3)17(25)11-24-9-10-28-18(12-24)15-5-7-16(22)8-6-15/h5-8,18,23H,4,9-12H2,1-3H3
InChIKeyKFBRRTPWTQDRJM-UHFFFAOYSA-N
XLogP3.20
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 43065694
methyl 5-[2-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30891485
ethyl 2,4-dimethyl-5-(2-methylmorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51293161
ethyl 5-[2-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56526840
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(2-methylpropyl)-N-propan-2-ylacetamide
CID 119041161
ethyl 5-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5166366
N-cyclopropyl-N-[(1R)-1-cyclopropylethyl]-2-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]acetamide
CID 124507515
N-(2-cyanoethyl)-N-ethyl-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide
CID 119041162
ethyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16596238
ethyl 5-[2-(2,4-difluorophenyl)sulfanylacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8837200
ethyl (4S)-6-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 36738672
ethyl 5-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423832

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 43065686) is ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCOC(c3ccc(F)cc3)C2)c1C.
What is the InChIKey of ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KFBRRTPWTQDRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-4-27-21(26)19-13(2)20(23-14(19)3)17(25)11-24-9-10-28-18(12-24)15-5-7-16(22)8-6-15/h5-8,18,23H,4,9-12H2,1-3H3.
What are the key properties of ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(4-fluorophenyl)morpholin-4-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 43065686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).