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

C16H15NO5 — CID 31117091

IUPAC[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)[nH]1
InChIInChI=1S/C16H15NO5/c1-9-5-12(10(2)17-9)13(18)7-20-16(19)11-3-4-14-15(6-11)22-8-21-14/h3-6,17H,7-8H2,1-2H3
InChIKeyGJTYBYNWJSFPTP-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.40
Rot. Bonds4

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

[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 31117091) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID31117091
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)[nH]1
InChIInChI=1S/C16H15NO5/c1-9-5-12(10(2)17-9)13(18)7-20-16(19)11-3-4-14-15(6-11)22-8-21-14/h3-6,17H,7-8H2,1-2H3
InChIKeyGJTYBYNWJSFPTP-UHFFFAOYSA-N
XLogP2.40
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
methyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9115461
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55510424
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 46924900
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7837869
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7594620
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860445
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507555
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 9115744
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 31117091) is [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)[nH]1.
What is the InChIKey of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is GJTYBYNWJSFPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-9-5-12(10(2)17-9)13(18)7-20-16(19)11-3-4-14-15(6-11)22-8-21-14/h3-6,17H,7-8H2,1-2H3.
What are the key properties of [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 31117091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).