methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate

C21H24N2O4 — CID 51273218

IUPACmethyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC2(c3ccccc3)CCC2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C21H24N2O4/c1-13-18(20(26)27-3)16(22-19(13)14(2)24)12-17(25)23-21(10-7-11-21)15-8-5-4-6-9-15/h4-6,8-9,22H,7,10-12H2,1-3H3,(H,23,25)
InChIKeyPJTFLHMDSXIEHB-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.05
Rot. Bonds6

About methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate

methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate (PubChem CID 51273218) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate
PubChem CID51273218
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)NC2(c3ccccc3)CCC2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C21H24N2O4/c1-13-18(20(26)27-3)16(22-19(13)14(2)24)12-17(25)23-21(10-7-11-21)15-8-5-4-6-9-15/h4-6,8-9,22H,7,10-12H2,1-3H3,(H,23,25)
InChIKeyPJTFLHMDSXIEHB-UHFFFAOYSA-N
XLogP3.05
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-methoxyethyl 2,4-dimethyl-5-[(1-phenylcyclobutyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55759497
methyl 5-acetyl-2-[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55492124
methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
methyl 5-acetyl-2-[2-(2-cyclopentylsulfanylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55615291
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55551838
methyl 5-acetyl-2-[2-(azetidin-1-yl)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 56810236
methyl 5-acetyl-4-methyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 51265343
methyl 5-acetyl-2-[2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55572675
methyl 5-acetyl-2-[2-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55977808
methyl 5-acetyl-2-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51232305

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate (CID 51273218) is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)NC2(c3ccccc3)CCC2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PJTFLHMDSXIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-13-18(20(26)27-3)16(22-19(13)14(2)24)12-17(25)23-21(10-7-11-21)15-8-5-4-6-9-15/h4-6,8-9,22H,7,10-12H2,1-3H3,(H,23,25).
What are the key properties of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51273218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).