[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate

C19H22BrNO4 — CID 7775320

IUPAC[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccccc2Br)c1C
InChIInChI=1S/C19H22BrNO4/c1-12-9-16(14(3)21(12)13(2)10-24-4)18(22)11-25-19(23)15-7-5-6-8-17(15)20/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyHCFTZIDMSJAPSO-ZDUSSCGKSA-N
MW408.29 g/mol
LogP4.11
Rot. Bonds7

About [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate

[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate (PubChem CID 7775320) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
PubChem CID7775320
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccccc2Br)c1C
InChIInChI=1S/C19H22BrNO4/c1-12-9-16(14(3)21(12)13(2)10-24-4)18(22)11-25-19(23)15-7-5-6-8-17(15)20/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1
InChIKeyHCFTZIDMSJAPSO-ZDUSSCGKSA-N
XLogP4.11
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate with MolForge

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Related Compounds

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724709
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8858041
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980653
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774415
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 18075368
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2094209
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2409620
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326166
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012524
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825429

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate (CID 7775320) is [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate is COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccccc2Br)c1C.
What is the InChIKey of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is HCFTZIDMSJAPSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-12-9-16(14(3)21(12)13(2)10-24-4)18(22)11-25-19(23)15-7-5-6-8-17(15)20/h5-9,13H,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate?
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 408.29 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 7775320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).