methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H25NO7 — CID 8534998

IUPACmethyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cc2cc(C(C)=O)ccc2OC)c1C
InChIInChI=1S/C22H25NO7/c1-11-19(22(27)29-6)12(2)23-20(11)21(26)14(4)30-18(25)10-16-9-15(13(3)24)7-8-17(16)28-5/h7-9,14,23H,10H2,1-6H3/t14-/m0/s1
InChIKeySPRAYTLSCXTKSJ-AWEZNQCLSA-N
MW415.44 g/mol
LogP2.99
Rot. Bonds8

About methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8534998) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8534998
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namemethyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cc2cc(C(C)=O)ccc2OC)c1C
InChIInChI=1S/C22H25NO7/c1-11-19(22(27)29-6)12(2)23-20(11)21(26)14(4)30-18(25)10-16-9-15(13(3)24)7-8-17(16)28-5/h7-9,14,23H,10H2,1-6H3/t14-/m0/s1
InChIKeySPRAYTLSCXTKSJ-AWEZNQCLSA-N
XLogP2.99
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534992
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534994
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619541
methyl 5-[(2S)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633023
methyl 5-[(2R)-2-[2-(2-chlorophenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8633019
4-O-[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506521
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 46610302
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8982252
ethyl 5-[2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8534367
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8534998) is methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)Cc2cc(C(C)=O)ccc2OC)c1C.
What is the InChIKey of methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is SPRAYTLSCXTKSJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25NO7/c1-11-19(22(27)29-6)12(2)23-20(11)21(26)14(4)30-18(25)10-16-9-15(13(3)24)7-8-17(16)28-5/h7-9,14,23H,10H2,1-6H3/t14-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-[2-(5-acetyl-2-methoxyphenyl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8534998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).