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

C20H21NO5 — CID 2629844

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21NO5/c1-12-4-5-13(2)16(8-12)20(23)26-14(3)19(22)21-10-15-6-7-17-18(9-15)25-11-24-17/h4-9,14H,10-11H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyZATXPWLBQWHHJO-CQSZACIVSA-N
MW355.39 g/mol
LogP2.89
Rot. Bonds5

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

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (PubChem CID 2629844) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
PubChem CID2629844
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H21NO5/c1-12-4-5-13(2)16(8-12)20(23)26-14(3)19(22)21-10-15-6-7-17-18(9-15)25-11-24-17/h4-9,14H,10-11H2,1-3H3,(H,21,22)/t14-/m1/s1
InChIKeyZATXPWLBQWHHJO-CQSZACIVSA-N
XLogP2.89
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate with MolForge

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Related Compounds

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 3993953
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835239
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17013697
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2631259
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553047
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392333
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate (CID 2629844) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
The InChIKey is ZATXPWLBQWHHJO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12-4-5-13(2)16(8-12)20(23)26-14(3)19(22)21-10-15-6-7-17-18(9-15)25-11-24-17/h4-9,14H,10-11H2,1-3H3,(H,21,22)/t14-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate has a molecular weight of 355.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate is sourced from PubChem (CID 2629844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).