tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate

C17H20FNO2 — CID 57249679

IUPACtert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1[nH]ccc1-c1ccccc1F
InChIInChI=1S/C17H20FNO2/c1-17(2,3)21-16(20)9-8-15-13(10-11-19-15)12-6-4-5-7-14(12)18/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeyUOSFAXIPJJQNAH-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.10
Rot. Bonds4

About tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate

tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate (PubChem CID 57249679) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate
PubChem CID57249679
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Nametert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1[nH]ccc1-c1ccccc1F
InChIInChI=1S/C17H20FNO2/c1-17(2,3)21-16(20)9-8-15-13(10-11-19-15)12-6-4-5-7-14(12)18/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeyUOSFAXIPJJQNAH-UHFFFAOYSA-N
XLogP4.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate (CID 57249679) is tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate is CC(C)(C)OC(=O)CCc1[nH]ccc1-c1ccccc1F.
What is the InChIKey of tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate?
The InChIKey is UOSFAXIPJJQNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-17(2,3)21-16(20)9-8-15-13(10-11-19-15)12-6-4-5-7-14(12)18/h4-7,10-11,19H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate?
tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate has a molecular weight of 289.35 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-fluorophenyl)-1H-pyrrol-2-yl]propanoate is sourced from PubChem (CID 57249679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).