[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate

C19H19NO6 — CID 2510465

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO6/c1-12(26-19(22)14-4-6-15(23-2)7-5-14)18(21)20-10-13-3-8-16-17(9-13)25-11-24-16/h3-9,12H,10-11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyMGRHRZDHFGEASL-LBPRGKRZSA-N
MW357.36 g/mol
LogP2.29
Rot. Bonds6

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate (PubChem CID 2510465) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
PubChem CID2510465
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H19NO6/c1-12(26-19(22)14-4-6-15(23-2)7-5-14)18(21)20-10-13-3-8-16-17(9-13)25-11-24-16/h3-9,12H,10-11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyMGRHRZDHFGEASL-LBPRGKRZSA-N
XLogP2.29
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate with MolForge

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Related Compounds

[(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] 4-(trifluoromethoxy)benzoate
CID 7373450
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788157
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619161
1-(1,3-benzodioxol-5-yl)propan-2-yl 4-methoxybenzoate
CID 23250623

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate (CID 2510465) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate?
The InChIKey is MGRHRZDHFGEASL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19NO6/c1-12(26-19(22)14-4-6-15(23-2)7-5-14)18(21)20-10-13-3-8-16-17(9-13)25-11-24-16/h3-9,12H,10-11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate has a molecular weight of 357.36 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 2510465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).