methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate

C18H21FN2O3 — CID 31236986

IUPACmethyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N(C)Cc2cccc(F)c2)c(C)c1C(=O)OC
InChIInChI=1S/C18H21FN2O3/c1-5-14-15(18(23)24-4)11(2)16(20-14)17(22)21(3)10-12-7-6-8-13(19)9-12/h6-9,20H,5,10H2,1-4H3
InChIKeyUHVXVUXOWKFQMV-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 31236986) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID31236986
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Namemethyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)N(C)Cc2cccc(F)c2)c(C)c1C(=O)OC
InChIInChI=1S/C18H21FN2O3/c1-5-14-15(18(23)24-4)11(2)16(20-14)17(22)21(3)10-12-7-6-8-13(19)9-12/h6-9,20H,5,10H2,1-4H3
InChIKeyUHVXVUXOWKFQMV-UHFFFAOYSA-N
XLogP3.08
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 31282221
methyl 5-(dipropylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 36679757
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 8521999
N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 60631048
methyl 2-ethyl-5-(ethylcarbamoyl)-4-methyl-1H-pyrrole-3-carboxylate
CID 47123246
methyl 4-[2-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111285788
4-fluoro-N-[(3-fluorophenyl)methyl]-N,2-dimethylbenzamide
CID 115745141
methyl 1-[(3-fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylate
CID 115184479
N-[(3-fluorophenyl)methyl]-2-methoxy-N-methylacetamide
CID 60636361
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201
5-(ethylsulfamoyl)-N-[(3-fluorophenyl)methyl]-N,2-dimethylbenzamide
CID 27827677

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 31236986) is methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)N(C)Cc2cccc(F)c2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is UHVXVUXOWKFQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-5-14-15(18(23)24-4)11(2)16(20-14)17(22)21(3)10-12-7-6-8-13(19)9-12/h6-9,20H,5,10H2,1-4H3.
What are the key properties of methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-5-[(3-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 31236986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).