tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate

C19H27NO5 — CID 166468350

IUPACtert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-13(10-14-6-7-15-16(11-14)24-12-23-15)20(5)17(21)8-9-18(22)25-19(2,3)4/h6-7,11,13H,8-10,12H2,1-5H3
InChIKeyHLEUXJSAEKRNAI-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.93
Rot. Bonds6

About tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate

tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate (PubChem CID 166468350) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate
PubChem CID166468350
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Nametert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate
SMILESCC(Cc1ccc2c(c1)OCO2)N(C)C(=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO5/c1-13(10-14-6-7-15-16(11-14)24-12-23-15)20(5)17(21)8-9-18(22)25-19(2,3)4/h6-7,11,13H,8-10,12H2,1-5H3
InChIKeyHLEUXJSAEKRNAI-UHFFFAOYSA-N
XLogP2.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-methoxy-N,3-dimethylbutanamide
CID 167310088
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
tert-butyl 5-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-5-oxopentanoate
CID 168990069
azetidine;N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbut-3-ynamide;ethane
CID 166468701
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
[2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-2-methyl-4-oxobutan-2-yl]-3,5-dimethylphenyl] acetate
CID 166468593
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-1-tert-butyl-N-methylazetidine-3-carboxamide
CID 166468659
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate (CID 166468350) is tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate is CC(Cc1ccc2c(c1)OCO2)N(C)C(=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate?
The InChIKey is HLEUXJSAEKRNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-13(10-14-6-7-15-16(11-14)24-12-23-15)20(5)17(21)8-9-18(22)25-19(2,3)4/h6-7,11,13H,8-10,12H2,1-5H3.
What are the key properties of tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate?
tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate has a molecular weight of 349.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 166468350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).