[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

C18H19NO5S — CID 8654505

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccsc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO5S/c1-12(24-17(20)5-3-13-6-7-25-10-13)18(21)19-9-14-2-4-15-16(8-14)23-11-22-15/h2,4,6-8,10,12H,3,5,9,11H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyYRTWEWTXDVOVGA-GFCCVEGCSA-N
MW361.42 g/mol
LogP2.66
Rot. Bonds7

About [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (PubChem CID 8654505) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
PubChem CID8654505
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
SMILESC[C@@H](OC(=O)CCc1ccsc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19NO5S/c1-12(24-17(20)5-3-13-6-7-25-10-13)18(21)19-9-14-2-4-15-16(8-14)23-11-22-15/h2,4,6-8,10,12H,3,5,9,11H2,1H3,(H,19,21)/t12-/m1/s1
InChIKeyYRTWEWTXDVOVGA-GFCCVEGCSA-N
XLogP2.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959363
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
CID 42916006
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843576
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 7841816
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 4662960
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657661

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate (CID 8654505) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is C[C@@H](OC(=O)CCc1ccsc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
The InChIKey is YRTWEWTXDVOVGA-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12(24-17(20)5-3-13-6-7-25-10-13)18(21)19-9-14-2-4-15-16(8-14)23-11-22-15/h2,4,6-8,10,12H,3,5,9,11H2,1H3,(H,19,21)/t12-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate has a molecular weight of 361.42 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 8654505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).