benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate

C17H16F3NO4 — CID 102388754

IUPACbenzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)OC(c1c[nH]c(C(=O)OCc2ccccc2)c1C)C(F)(F)F
InChIInChI=1S/C17H16F3NO4/c1-10-13(15(17(18,19)20)25-11(2)22)8-21-14(10)16(23)24-9-12-6-4-3-5-7-12/h3-8,15,21H,9H2,1-2H3
InChIKeyQVPVELKQYHXSCU-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.85
Rot. Bonds5

About benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 102388754) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID102388754
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Namebenzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)OC(c1c[nH]c(C(=O)OCc2ccccc2)c1C)C(F)(F)F
InChIInChI=1S/C17H16F3NO4/c1-10-13(15(17(18,19)20)25-11(2)22)8-21-14(10)16(23)24-9-12-6-4-3-5-7-12/h3-8,15,21H,9H2,1-2H3
InChIKeyQVPVELKQYHXSCU-UHFFFAOYSA-N
XLogP3.85
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate (CID 102388754) is benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate is CC(=O)OC(c1c[nH]c(C(=O)OCc2ccccc2)c1C)C(F)(F)F.
What is the InChIKey of benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is QVPVELKQYHXSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-10-13(15(17(18,19)20)25-11(2)22)8-21-14(10)16(23)24-9-12-6-4-3-5-7-12/h3-8,15,21H,9H2,1-2H3.
What are the key properties of benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 355.31 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1-acetyloxy-2,2,2-trifluoroethyl)-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 102388754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).