methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate

C20H25NO5 — CID 7965316

IUPACmethyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COc2ccc(C(=O)OC)cc2)c1C
InChIInChI=1S/C20H25NO5/c1-13-10-18(15(3)21(13)14(2)11-24-4)19(22)12-26-17-8-6-16(7-9-17)20(23)25-5/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1
InChIKeySHNAQSVGFZQSBF-AWEZNQCLSA-N
MW359.42 g/mol
LogP3.36
Rot. Bonds8

About methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate

methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate (PubChem CID 7965316) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
PubChem CID7965316
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namemethyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COc2ccc(C(=O)OC)cc2)c1C
InChIInChI=1S/C20H25NO5/c1-13-10-18(15(3)21(13)14(2)11-24-4)19(22)12-26-17-8-6-16(7-9-17)20(23)25-5/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1
InChIKeySHNAQSVGFZQSBF-AWEZNQCLSA-N
XLogP3.36
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
1-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
CID 7555994
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980653
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788071
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2409620
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558601
methyl 4-[3-[2-(4-acetylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 26218022
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010328
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 18075368
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(4-phenoxyphenoxy)ethanone
CID 110656150
3-chloro-4-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 51217000

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate (CID 7965316) is methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate is COC[C@H](C)n1c(C)cc(C(=O)COc2ccc(C(=O)OC)cc2)c1C.
What is the InChIKey of methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate?
The InChIKey is SHNAQSVGFZQSBF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25NO5/c1-13-10-18(15(3)21(13)14(2)11-24-4)19(22)12-26-17-8-6-16(7-9-17)20(23)25-5/h6-10,14H,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate?
methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate has a molecular weight of 359.42 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 7965316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).