methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H27N3O5 — CID 168565205

IUPACmethyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)c(NC(=O)C3CCCC3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H27N3O5/c1-13-7-8-15(11-17(13)23-19(26)14-5-3-4-6-14)22-18-16(21(28)29-2)12-24(9-10-25)20(18)27/h7-8,11,14,22,25H,3-6,9-10,12H2,1-2H3,(H,23,26)
InChIKeyRZSQGOMCUXRLJY-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.80
Rot. Bonds7

About methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565205) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565205
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C)c(NC(=O)C3CCCC3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H27N3O5/c1-13-7-8-15(11-17(13)23-19(26)14-5-3-4-6-14)22-18-16(21(28)29-2)12-24(9-10-25)20(18)27/h7-8,11,14,22,25H,3-6,9-10,12H2,1-2H3,(H,23,26)
InChIKeyRZSQGOMCUXRLJY-UHFFFAOYSA-N
XLogP1.80
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[5-(cyclopentanecarbonylamino)-2-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565497
methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561398
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
methyl 4-(5-fluoro-2-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560918
methyl 1-(2-hydroxyethyl)-4-[4-methyl-3-(methylsulfamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563589
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 1-(2-hydroxyethyl)-4-[4-methoxy-3-(propanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565501
methyl 4-(3-fluoro-2,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562770
methyl 1-(2-hydroxyethyl)-4-[2-methyl-5-(methylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561117
methyl 1-(2-hydroxyethyl)-4-(2-methyl-4-pyrrolidin-1-ylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565133
methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562747

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565205) is methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C)c(NC(=O)C3CCCC3)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is RZSQGOMCUXRLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13-7-8-15(11-17(13)23-19(26)14-5-3-4-6-14)22-18-16(21(28)29-2)12-24(9-10-25)20(18)27/h7-8,11,14,22,25H,3-6,9-10,12H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).