[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

C21H26FNO5 — CID 8667527

IUPAC[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COC(=O)Cc2ccc(OC)c(F)c2)c1C
InChIInChI=1S/C21H26FNO5/c1-13-8-17(15(3)23(13)14(2)11-26-4)19(24)12-28-21(25)10-16-6-7-20(27-5)18(22)9-16/h6-9,14H,10-12H2,1-5H3/t14-/m1/s1
InChIKeyWSZHPFNQSOMGGL-CQSZACIVSA-N
MW391.44 g/mol
LogP3.43
Rot. Bonds9

About [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667527) has the molecular formula C21H26FNO5 and a molecular weight of 391.44 g/mol. Its IUPAC name is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667527
Molecular FormulaC21H26FNO5
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COC(=O)Cc2ccc(OC)c(F)c2)c1C
InChIInChI=1S/C21H26FNO5/c1-13-8-17(15(3)23(13)14(2)11-26-4)19(24)12-28-21(25)10-16-6-7-20(27-5)18(22)9-16/h6-9,14H,10-12H2,1-5H3/t14-/m1/s1
InChIKeyWSZHPFNQSOMGGL-CQSZACIVSA-N
XLogP3.43
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766210
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667364
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 42899876
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetate
CID 41237748
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318
[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] 3-ethoxy-4-methoxybenzoate
CID 7558601
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
[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] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985423
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55312423

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667527) is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)Cc2ccc(OC)c(F)c2)c1C.
What is the InChIKey of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is WSZHPFNQSOMGGL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26FNO5/c1-13-8-17(15(3)23(13)14(2)11-26-4)19(24)12-28-21(25)10-16-6-7-20(27-5)18(22)9-16/h6-9,14H,10-12H2,1-5H3/t14-/m1/s1.
What are the key properties of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 391.44 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).