ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

C25H30N2O6 — CID 41082232

IUPACethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c1C
InChIInChI=1S/C25H30N2O6/c1-5-32-25(31)21-15(2)22(26-16(21)3)23(29)17(4)33-24(30)19-13-20(28)27(14-19)12-11-18-9-7-6-8-10-18/h6-10,17,19,26H,5,11-14H2,1-4H3/t17-,19+/m0/s1
InChIKeyUARACFIMZGOXJI-PKOBYXMFSA-N
MW454.52 g/mol
LogP3.01
Rot. Bonds9

About ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 41082232) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID41082232
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Nameethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c1C
InChIInChI=1S/C25H30N2O6/c1-5-32-25(31)21-15(2)22(26-16(21)3)23(29)17(4)33-24(30)19-13-20(28)27(14-19)12-11-18-9-7-6-8-10-18/h6-10,17,19,26H,5,11-14H2,1-4H3/t17-,19+/m0/s1
InChIKeyUARACFIMZGOXJI-PKOBYXMFSA-N
XLogP3.01
TPSA105.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,5-dimethyl-4-[2-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40943702
methyl 5-[(2S)-2-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7577794
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 41080814
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (3S)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 8935380
diethyl 5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 2997730
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 42902301
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
ethyl 5-[2-(2-ethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16523866
methyl 1-[2-(4-ethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693211
(4-methylphenyl) 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 42997190
cyclopentyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 71904507

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate (CID 41082232) is ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(CCc3ccccc3)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is UARACFIMZGOXJI-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-5-32-25(31)21-15(2)22(26-16(21)3)23(29)17(4)33-24(30)19-13-20(28)27(14-19)12-11-18-9-7-6-8-10-18/h6-10,17,19,26H,5,11-14H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(2S)-2-[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 41082232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).