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

C21H24N2O5 — CID 8985423

IUPAC[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COC(=O)Cc2noc3ccccc23)c1C
InChIInChI=1S/C21H24N2O5/c1-13-9-17(15(3)23(13)14(2)11-26-4)19(24)12-27-21(25)10-18-16-7-5-6-8-20(16)28-22-18/h5-9,14H,10-12H2,1-4H3/t14-/m1/s1
InChIKeyPSBNJXDJMJMVKV-CQSZACIVSA-N
MW384.43 g/mol
LogP3.42
Rot. Bonds8

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

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 8985423) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID8985423
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COC(=O)Cc2noc3ccccc23)c1C
InChIInChI=1S/C21H24N2O5/c1-13-9-17(15(3)23(13)14(2)11-26-4)19(24)12-27-21(25)10-18-16-7-5-6-8-20(16)28-22-18/h5-9,14H,10-12H2,1-4H3/t14-/m1/s1
InChIKeyPSBNJXDJMJMVKV-CQSZACIVSA-N
XLogP3.42
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2094209
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326166
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766210
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825429
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724709
[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-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667527
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985512
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8858041

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 8985423) is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)Cc2noc3ccccc23)c1C.
What is the InChIKey of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is PSBNJXDJMJMVKV-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-13-9-17(15(3)23(13)14(2)11-26-4)19(24)12-27-21(25)10-18-16-7-5-6-8-20(16)28-22-18/h5-9,14H,10-12H2,1-4H3/t14-/m1/s1.
What are the key properties of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 384.43 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 8985423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).