[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate

C21H22N2O6 — CID 655257

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)C(OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6/c1-12(2)19(29-21(25)15-9-17-14(23(15)3)6-7-26-17)20(24)22-10-13-4-5-16-18(8-13)28-11-27-16/h4-9,12,19H,10-11H2,1-3H3,(H,22,24)
InChIKeyXXVYUOXCNINBCB-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.00
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate (PubChem CID 655257) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
PubChem CID655257
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)C(OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6/c1-12(2)19(29-21(25)15-9-17-14(23(15)3)6-7-26-17)20(24)22-10-13-4-5-16-18(8-13)28-11-27-16/h4-9,12,19H,10-11H2,1-3H3,(H,22,24)
InChIKeyXXVYUOXCNINBCB-UHFFFAOYSA-N
XLogP3.00
TPSA91.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl trans-4-(4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-furo[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (31)
CID 124155030
Methyl 4-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-YL]methyl}-4H-furo[3,2-B]pyrrole-5-carboxylate
CID 16011163
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 1-[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-ethyl ester
CID 645526
4-[(4-Methyl-cyclohexylcarbamoyl)-methyl]-4H-furo[3,2-b]pyrrole-5-carboxylic acid ethyl ester
CID 656205
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2999167
2,4-Dimethyl-5-furo[3,2-b]pyrrolecarboxylic acid [3-methyl-1-oxo-1-(2-oxolanylmethylamino)butan-2-yl] ester
CID 3228603
N-(2,3-dimethoxybenzyl)-1-methyl-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxamide
CID 3237615
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-ethyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide
CID 3240468
1-methyl-N-(tetrahydrofuran-2-ylmethyl)-1H-[1]benzofuro[3,2-b]pyrrole-2-carboxamide
CID 3241097
N-[2-(3,4-diethoxyphenyl)ethyl]-2-(5-methyl-8-oxofuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-7(8H)-yl)propanamide
CID 3241697
methyl 4-{2-[(3,4-dimethoxyphenyl)amino]-2-oxoethyl}-4H-furo[3,2-b]pyrrole-5-carboxylate
CID 3245456
Methyl 4-[2-(3-ethylanilino)-2-oxoethyl]-4H-furo[3,2-B]pyrrole-5-carboxylate
CID 16011039

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate (CID 655257) is [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate is CC(C)C(OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XXVYUOXCNINBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-12(2)19(29-21(25)15-9-17-14(23(15)3)6-7-26-17)20(24)22-10-13-4-5-16-18(8-13)28-11-27-16/h4-9,12,19H,10-11H2,1-3H3,(H,22,24).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 655257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).