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

C21H22N2O6 — CID 7205819

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)[C@H](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)/t19-/m0/s1
InChIKeyXXVYUOXCNINBCB-IBGZPJMESA-N
MW398.42 g/mol
LogP3.00
Rot. Bonds6

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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate (PubChem CID 7205819) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
PubChem CID7205819
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate
SMILESCC(C)[C@H](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)/t19-/m0/s1
InChIKeyXXVYUOXCNINBCB-IBGZPJMESA-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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 1470008
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,4-dimethylfuro[3,2-b]pyrrole-5-carboxylate
CID 43817626
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435832
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 1470311
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl] 4-methylthieno[3,2-b]pyrrole-5-carboxylate
CID 7435838
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate (CID 7205819) is [(2S)-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 [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate is CC(C)[C@H](OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XXVYUOXCNINBCB-IBGZPJMESA-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)/t19-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] 4-methylfuro[3,2-b]pyrrole-5-carboxylate?
[(2S)-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 [(2S)-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 7205819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).