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

C24H21NO6 — CID 2498411

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1Oc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO6/c1-16(23(26)25-14-17-11-12-21-22(13-17)29-15-28-21)30-24(27)19-9-5-6-10-20(19)31-18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYHAAVZSQANWMHS-INIZCTEOSA-N
MW419.43 g/mol
LogP4.07
Rot. Bonds7

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

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate (PubChem CID 2498411) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
PubChem CID2498411
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1Oc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO6/c1-16(23(26)25-14-17-11-12-21-22(13-17)29-15-28-21)30-24(27)19-9-5-6-10-20(19)31-18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyYHAAVZSQANWMHS-INIZCTEOSA-N
XLogP4.07
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522885
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethoxybenzoate
CID 2503358
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-hydroxy-3-methoxybenzoate
CID 51905247
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
[(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-(4-chlorobenzoyl)benzoate
CID 4802993
2-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxy-N-benzylbenzamide
CID 17430137
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2631259
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-amino-4-fluorobenzoate
CID 17392333

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate (CID 2498411) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate is C[C@H](OC(=O)c1ccccc1Oc1ccccc1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate?
The InChIKey is YHAAVZSQANWMHS-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21NO6/c1-16(23(26)25-14-17-11-12-21-22(13-17)29-15-28-21)30-24(27)19-9-5-6-10-20(19)31-18-7-3-2-4-8-18/h2-13,16H,14-15H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-phenoxybenzoate has a molecular weight of 419.43 g/mol, XLogP of 4.07, 7 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] 2-phenoxybenzoate is sourced from PubChem (CID 2498411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).