[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

C17H23NO5 — CID 46661731

IUPAC[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)NC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-11(16(20)18-17(2,3)4)23-15(19)8-6-12-5-7-13-14(9-12)22-10-21-13/h5,7,9,11H,6,8,10H2,1-4H3,(H,18,20)
InChIKeyPCEYFDVWYTXACX-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.19
Rot. Bonds5

About [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 46661731) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID46661731
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)NC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-11(16(20)18-17(2,3)4)23-15(19)8-6-12-5-7-13-14(9-12)22-10-21-13/h5,7,9,11H,6,8,10H2,1-4H3,(H,18,20)
InChIKeyPCEYFDVWYTXACX-UHFFFAOYSA-N
XLogP2.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666659
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661938
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661756
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471915
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654505
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471663
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
2-methylpropyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 156511955
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472033
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 46661731) is [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is CC(OC(=O)CCc1ccc2c(c1)OCO2)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is PCEYFDVWYTXACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(16(20)18-17(2,3)4)23-15(19)8-6-12-5-7-13-14(9-12)22-10-21-13/h5,7,9,11H,6,8,10H2,1-4H3,(H,18,20).
What are the key properties of [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 321.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 46661731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).