[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C15H19NO5 — CID 2556623

IUPAC[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-10(2)5-6-16-14(17)8-19-15(18)11-3-4-12-13(7-11)21-9-20-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyHARGSFMGRPQLDR-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.73
Rot. Bonds6

About [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 2556623) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID2556623
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCC(C)CCNC(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H19NO5/c1-10(2)5-6-16-14(17)8-19-15(18)11-3-4-12-13(7-11)21-9-20-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyHARGSFMGRPQLDR-UHFFFAOYSA-N
XLogP1.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556909
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201392
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201386
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491201
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859585

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 2556623) is [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CC(C)CCNC(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is HARGSFMGRPQLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10(2)5-6-16-14(17)8-19-15(18)11-3-4-12-13(7-11)21-9-20-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).