ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

C21H25NO6 — CID 7229808

IUPACethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H](CC)Oc1ccccc1
InChIInChI=1S/C21H25NO6/c1-5-17(28-15-10-8-7-9-11-15)20(24)27-12-16(23)18-13(3)22-14(4)19(18)21(25)26-6-2/h7-11,17,22H,5-6,12H2,1-4H3/t17-/m0/s1
InChIKeyUALHJKHXYRVHEA-KRWDZBQOSA-N
MW387.43 g/mol
LogP3.39
Rot. Bonds9

About ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7229808) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
PubChem CID7229808
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Nameethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H](CC)Oc1ccccc1
InChIInChI=1S/C21H25NO6/c1-5-17(28-15-10-8-7-9-11-15)20(24)27-12-16(23)18-13(3)22-14(4)19(18)21(25)26-6-2/h7-11,17,22H,5-6,12H2,1-4H3/t17-/m0/s1
InChIKeyUALHJKHXYRVHEA-KRWDZBQOSA-N
XLogP3.39
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2,5-dimethyl-4-[2-[(2R)-2-phenoxypropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7833454
ethyl 4-(2-benzoyloxyacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7514865
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548
ethyl 4-[[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]amino]benzoate
CID 7233328
ethyl 2,5-dimethyl-4-[2-[2-(2-methylphenyl)sulfanylacetyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7555292
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 4-[2-[2-(benzylcarbamoylamino)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 16576101
[2-(4-ethoxycarbonyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2089509
ethyl 4-[2-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7274905
ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 7148004
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate (CID 7229808) is ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)[C@H](CC)Oc1ccccc1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is UALHJKHXYRVHEA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO6/c1-5-17(28-15-10-8-7-9-11-15)20(24)27-12-16(23)18-13(3)22-14(4)19(18)21(25)26-6-2/h7-11,17,22H,5-6,12H2,1-4H3/t17-/m0/s1.
What are the key properties of ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-[(2S)-2-phenoxybutanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7229808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).