ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate

C15H17FN2O2 — CID 24754832

IUPACethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)cc(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C15H17FN2O2/c1-3-20-15(19)14-13(17)8-10(2)18(14)9-11-4-6-12(16)7-5-11/h4-8H,3,9,17H2,1-2H3
InChIKeyZKEYCQDTWMDDPB-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.74
Rot. Bonds4

About ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate

ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate (PubChem CID 24754832) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
PubChem CID24754832
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nameethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(N)cc(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C15H17FN2O2/c1-3-20-15(19)14-13(17)8-10(2)18(14)9-11-4-6-12(16)7-5-11/h4-8H,3,9,17H2,1-2H3
InChIKeyZKEYCQDTWMDDPB-UHFFFAOYSA-N
XLogP2.74
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate (CID 24754832) is ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate is CCOC(=O)c1c(N)cc(C)n1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate?
The InChIKey is ZKEYCQDTWMDDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-3-20-15(19)14-13(17)8-10(2)18(14)9-11-4-6-12(16)7-5-11/h4-8H,3,9,17H2,1-2H3.
What are the key properties of ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate?
ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate has a molecular weight of 276.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-[(4-fluorophenyl)methyl]-5-methylpyrrole-2-carboxylate is sourced from PubChem (CID 24754832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).