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

C18H21FN2O3 — CID 9034576

IUPACmethyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2ccccc2F)c1C
InChIInChI=1S/C18H21FN2O3/c1-11-16(18(23)24-4)12(2)20-17(11)15(22)10-21(3)9-13-7-5-6-8-14(13)19/h5-8,20H,9-10H2,1-4H3
InChIKeyKGQGBTXUMNCWHD-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.87
Rot. Bonds6

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

methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9034576) has the molecular formula C18H21FN2O3 and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9034576
Molecular FormulaC18H21FN2O3
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Namemethyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2ccccc2F)c1C
InChIInChI=1S/C18H21FN2O3/c1-11-16(18(23)24-4)12(2)20-17(11)15(22)10-21(3)9-13-7-5-6-8-14(13)19/h5-8,20H,9-10H2,1-4H3
InChIKeyKGQGBTXUMNCWHD-UHFFFAOYSA-N
XLogP2.87
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[2-[(2,3-dichlorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9039402
methyl 5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082890
methyl 2,4-dimethyl-5-[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]-1H-pyrrole-3-carboxylate
CID 9197590
methyl 5-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46564097
methyl 2-ethyl-5-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31138635
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51083201
methyl 5-[2-[cyclopentyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18124975
methyl 5-[2-[cyclohexyl(methyl)amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17424270
1-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 60650512
methyl 5-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8905823
methyl 2,4-dimethyl-5-[2-[(2-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-3-carboxylate
CID 112776859
methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9034576) is methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2ccccc2F)c1C.
What is the InChIKey of methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KGQGBTXUMNCWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3/c1-11-16(18(23)24-4)12(2)20-17(11)15(22)10-21(3)9-13-7-5-6-8-14(13)19/h5-8,20H,9-10H2,1-4H3.
What are the key properties of methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9034576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).