methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C22H25FN2O4 — CID 93144576

IUPACmethyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(C(=O)c1cccc(F)c1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C22H25FN2O4/c1-7-11-25(21(27)16-9-8-10-17(23)12-16)15(4)20(26)18-13(2)19(22(28)29-6)24(5)14(18)3/h7-10,12,15H,1,11H2,2-6H3/t15-/m0/s1
InChIKeyXCGRYJJRVOJLGK-HNNXBMFYSA-N
MW400.45 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 93144576) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID93144576
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Namemethyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(C(=O)c1cccc(F)c1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
InChIInChI=1S/C22H25FN2O4/c1-7-11-25(21(27)16-9-8-10-17(23)12-16)15(4)20(26)18-13(2)19(22(28)29-6)24(5)14(18)3/h7-10,12,15H,1,11H2,2-6H3/t15-/m0/s1
InChIKeyXCGRYJJRVOJLGK-HNNXBMFYSA-N
XLogP3.47
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666698
methyl 4-[2-[(3-fluorobenzoyl)-(oxolan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677565
methyl 4-[2-[(3-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677550
ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
CID 42666689
methyl 4-[2-[(3-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677500
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679516
methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675911
methyl 4-[2-[(3-methoxybenzoyl)-propan-2-ylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677448
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604
methyl 4-[(2R)-2-[benzoyl(propan-2-yl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144355
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677596
methyl 4-[2-[1,3-benzodioxole-5-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677434

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 93144576) is methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is C=CCN(C(=O)c1cccc(F)c1)[C@@H](C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C.
What is the InChIKey of methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is XCGRYJJRVOJLGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-7-11-25(21(27)16-9-8-10-17(23)12-16)15(4)20(26)18-13(2)19(22(28)29-6)24(5)14(18)3/h7-10,12,15H,1,11H2,2-6H3/t15-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 93144576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).