methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C24H29FN2O5 — CID 42677565

IUPACmethyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)c2cccc(F)c2)c(C)n1C
InChIInChI=1S/C24H29FN2O5/c1-14-20(15(2)26(4)21(14)24(30)31-5)22(28)16(3)27(13-19-10-7-11-32-19)23(29)17-8-6-9-18(25)12-17/h6,8-9,12,16,19H,7,10-11,13H2,1-5H3
InChIKeyHPMIQOYHBNDXOG-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.46
Rot. Bonds7

About methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42677565) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42677565
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Namemethyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)c2cccc(F)c2)c(C)n1C
InChIInChI=1S/C24H29FN2O5/c1-14-20(15(2)26(4)21(14)24(30)31-5)22(28)16(3)27(13-19-10-7-11-32-19)23(29)17-8-6-9-18(25)12-17/h6,8-9,12,16,19H,7,10-11,13H2,1-5H3
InChIKeyHPMIQOYHBNDXOG-UHFFFAOYSA-N
XLogP3.46
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144576
methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677550
methyl 4-[2-[(4-fluorobenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143650
methyl 4-[2-[(3-methoxybenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93143668
methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42800263
methyl 4-[2-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679469
methyl 4-[(2S)-2-[(2-chlorobenzoyl)-(cyclohexylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144590
ethyl 4-[2-[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674949
methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988
methyl 4-[2-[(3-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677500
methyl 4-[2-[benzoyl(cyclohexyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679333
methyl 4-[2-[(3-methoxybenzoyl)-propan-2-ylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677448

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42677565) is methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)C(C)N(CC2CCCO2)C(=O)c2cccc(F)c2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is HPMIQOYHBNDXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-14-20(15(2)26(4)21(14)24(30)31-5)22(28)16(3)27(13-19-10-7-11-32-19)23(29)17-8-6-9-18(25)12-17/h6,8-9,12,16,19H,7,10-11,13H2,1-5H3.
What are the key properties of methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 444.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).