(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H16FNO3 — CID 2092258

IUPAC(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C
InChIInChI=1S/C16H16FNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-6-4-5-7-13(12)17/h4-7,18H,8H2,1-3H3
InChIKeyJBCQAORKQPODRW-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.33
Rot. Bonds4

About (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 2092258) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID2092258
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C
InChIInChI=1S/C16H16FNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-6-4-5-7-13(12)17/h4-7,18H,8H2,1-3H3
InChIKeyJBCQAORKQPODRW-UHFFFAOYSA-N
XLogP3.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 2092258) is (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C.
What is the InChIKey of (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JBCQAORKQPODRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-9-14(11(3)19)10(2)18-15(9)16(20)21-8-12-6-4-5-7-13(12)17/h4-7,18H,8H2,1-3H3.
What are the key properties of (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 289.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 2092258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).