ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H22FN3O5 — CID 4820861

IUPACethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)C(C)Oc2ccc(F)cc2)c1C
InChIInChI=1S/C19H22FN3O5/c1-5-27-19(26)15-10(2)16(21-11(15)3)18(25)23-22-17(24)12(4)28-14-8-6-13(20)7-9-14/h6-9,12,21H,5H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyGOVPZIHPKGLRLZ-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.18
Rot. Bonds6

About ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4820861) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4820861
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Nameethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)C(C)Oc2ccc(F)cc2)c1C
InChIInChI=1S/C19H22FN3O5/c1-5-27-19(26)15-10(2)16(21-11(15)3)18(25)23-22-17(24)12(4)28-14-8-6-13(20)7-9-14/h6-9,12,21H,5H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyGOVPZIHPKGLRLZ-UHFFFAOYSA-N
XLogP2.18
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4820861) is ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NNC(=O)C(C)Oc2ccc(F)cc2)c1C.
What is the InChIKey of ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GOVPZIHPKGLRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-5-27-19(26)15-10(2)16(21-11(15)3)18(25)23-22-17(24)12(4)28-14-8-6-13(20)7-9-14/h6-9,12,21H,5H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 391.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(4-fluorophenoxy)propanoylamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4820861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).