[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C21H23NO6 — CID 3880720

IUPAC[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1CC1CCCO1
InChIInChI=1S/C21H23NO6/c1-13-8-17(14(2)22(13)10-16-4-3-7-25-16)18(23)11-26-21(24)15-5-6-19-20(9-15)28-12-27-19/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3
InChIKeyIMJHUQXVRYFGKF-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.05
Rot. Bonds6

About [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 3880720) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID3880720
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1CC1CCCO1
InChIInChI=1S/C21H23NO6/c1-13-8-17(14(2)22(13)10-16-4-3-7-25-16)18(23)11-26-21(24)15-5-6-19-20(9-15)28-12-27-19/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3
InChIKeyIMJHUQXVRYFGKF-UHFFFAOYSA-N
XLogP3.05
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 3880720) is [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)n1CC1CCCO1.
What is the InChIKey of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is IMJHUQXVRYFGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13-8-17(14(2)22(13)10-16-4-3-7-25-16)18(23)11-26-21(24)15-5-6-19-20(9-15)28-12-27-19/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3880720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).