methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C21H25FN2O4 — CID 42675911

IUPACmethyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)c1cccc(F)c1
InChIInChI=1S/C21H25FN2O4/c1-6-10-24(20(26)15-8-7-9-16(22)11-15)12-17(25)18-13(2)19(21(27)28-5)23(4)14(18)3/h7-9,11H,6,10,12H2,1-5H3
InChIKeyAEEGPQCCHSKLBN-UHFFFAOYSA-N
MW388.44 g/mol
LogP3.30
Rot. Bonds7

About methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42675911) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42675911
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Namemethyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)c1cccc(F)c1
InChIInChI=1S/C21H25FN2O4/c1-6-10-24(20(26)15-8-7-9-16(22)11-15)12-17(25)18-13(2)19(21(27)28-5)23(4)14(18)3/h7-9,11H,6,10,12H2,1-5H3
InChIKeyAEEGPQCCHSKLBN-UHFFFAOYSA-N
XLogP3.30
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-ethyl-4-[2-[ethyl-(3-fluorobenzoyl)amino]acetyl]-3,5-dimethylpyrrole-2-carboxylate
CID 42677730
methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144576
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677021
methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677784
methyl 1-ethyl-3,5-dimethyl-4-[2-[propyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]pyrrole-2-carboxylate
CID 42666738
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
methyl 1,3,5-trimethyl-4-[2-[(3-nitrobenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42800263
ethyl 4-[2-[benzoyl(2-morpholin-4-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822107
methyl 4-[2-[ethylcarbamoyl(3-methoxypropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677063
methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42676898
methyl 4-[2-[3-ethoxypropyl-(3-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677864
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42675911) is methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is CCCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)c1cccc(F)c1.
What is the InChIKey of methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is AEEGPQCCHSKLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-6-10-24(20(26)15-8-7-9-16(22)11-15)12-17(25)18-13(2)19(21(27)28-5)23(4)14(18)3/h7-9,11H,6,10,12H2,1-5H3.
What are the key properties of methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 388.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42675911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).