ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate

C16H18FNO2 — CID 105421801

IUPACethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1Cc1cc(F)ccc1C
InChIInChI=1S/C16H18FNO2/c1-4-20-16(19)15-12(3)7-8-18(15)10-13-9-14(17)6-5-11(13)2/h5-9H,4,10H2,1-3H3
InChIKeyMFGDLMUGTHXXNR-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.47
Rot. Bonds4

About ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate

ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate (PubChem CID 105421801) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
PubChem CID105421801
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Nameethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)ccn1Cc1cc(F)ccc1C
InChIInChI=1S/C16H18FNO2/c1-4-20-16(19)15-12(3)7-8-18(15)10-13-9-14(17)6-5-11(13)2/h5-9H,4,10H2,1-3H3
InChIKeyMFGDLMUGTHXXNR-UHFFFAOYSA-N
XLogP3.47
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(3-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421652
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421773
1-ethyl-3-[(5-fluoro-2-methylphenyl)methyl]imidazol-2-one
CID 105375362
ethyl 3-methyl-1-(1,2-oxazol-5-ylmethyl)pyrrole-2-carboxylate
CID 105421696
1-[(5-fluoro-2-methylphenyl)methyl]-3-propylimidazol-2-one
CID 105375364
ethyl 1-[(1,3-diethylpyrazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421707
ethyl 1-(2-chloroprop-2-enyl)-3-methylpyrrole-2-carboxylate
CID 105421842
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719
ethyl 1-(3-ethylsulfonylpropyl)-3-methylpyrrole-2-carboxylate
CID 105421866
ethyl 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421775
1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920699

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate (CID 105421801) is ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate is CCOC(=O)c1c(C)ccn1Cc1cc(F)ccc1C.
What is the InChIKey of ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate?
The InChIKey is MFGDLMUGTHXXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c1-4-20-16(19)15-12(3)7-8-18(15)10-13-9-14(17)6-5-11(13)2/h5-9H,4,10H2,1-3H3.
What are the key properties of ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate?
ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate has a molecular weight of 275.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpyrrole-2-carboxylate is sourced from PubChem (CID 105421801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).