ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate

C21H28N2O3 — CID 95074932

IUPACethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)N[C@H](C)c2ccccc2)n(C)c1C
InChIInChI=1S/C21H28N2O3/c1-6-26-21(25)20-14(2)18(23(5)16(20)4)12-13-19(24)22-15(3)17-10-8-7-9-11-17/h7-11,15H,6,12-13H2,1-5H3,(H,22,24)/t15-/m1/s1
InChIKeyINYMTPDRDVFGQW-OAHLLOKOSA-N
MW356.47 g/mol
LogP3.63
Rot. Bonds7

About ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate

ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate (PubChem CID 95074932) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate
PubChem CID95074932
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)c(CCC(=O)N[C@H](C)c2ccccc2)n(C)c1C
InChIInChI=1S/C21H28N2O3/c1-6-26-21(25)20-14(2)18(23(5)16(20)4)12-13-19(24)22-15(3)17-10-8-7-9-11-17/h7-11,15H,6,12-13H2,1-5H3,(H,22,24)/t15-/m1/s1
InChIKeyINYMTPDRDVFGQW-OAHLLOKOSA-N
XLogP3.63
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(2R)-2-phenylpropyl]amino]propyl]pyrrole-3-carboxylate
CID 95074934
ethyl 5-[3-(cyclopropylamino)-3-oxopropyl]-1,2,4-trimethylpyrrole-3-carboxylate
CID 53008706
ethyl 5-[3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl]-1,2,4-trimethylpyrrole-3-carboxylate
CID 53008709
ethyl 2-amino-4-methyl-5-[[(1R)-1-phenylethyl]carbamoyl]thiophene-3-carboxylate
CID 2233010
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061595
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
ethyl 4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazine-1-carboxylate
CID 8932163
ethyl 2-[[2-oxo-2-(1-phenylethylamino)ethyl]amino]benzoate
CID 108997359
ethyl N-[(1S)-3-oxo-1-phenyl-3-[[(1S)-1-phenylethyl]amino]propyl]carbamate
CID 126003498
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
ethyl 2-benzamido-4-methyl-5-(1-phenylethylcarbamoyl)thiophene-3-carboxylate
CID 17061853

Frequently Asked Questions

What is the IUPAC name of ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate (CID 95074932) is ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate is CCOC(=O)c1c(C)c(CCC(=O)N[C@H](C)c2ccccc2)n(C)c1C.
What is the InChIKey of ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate?
The InChIKey is INYMTPDRDVFGQW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-26-21(25)20-14(2)18(23(5)16(20)4)12-13-19(24)22-15(3)17-10-8-7-9-11-17/h7-11,15H,6,12-13H2,1-5H3,(H,22,24)/t15-/m1/s1.
What are the key properties of ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate?
ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,2,4-trimethyl-5-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]pyrrole-3-carboxylate is sourced from PubChem (CID 95074932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).