[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate

C25H21NO6 — CID 2573686

IUPAC[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
SMILESC[C@@H](OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21NO6/c1-15(24(27)26-16-10-11-21-22(14-16)30-13-12-29-21)31-25(28)23-17-6-2-4-8-19(17)32-20-9-5-3-7-18(20)23/h2-11,14-15,23H,12-13H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyPYHGYICRYZGAFB-OAHLLOKOSA-N
MW431.44 g/mol
LogP4.27
Rot. Bonds4

About [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate (PubChem CID 2573686) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
PubChem CID2573686
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
SMILESC[C@@H](OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H21NO6/c1-15(24(27)26-16-10-11-21-22(14-16)30-13-12-29-21)31-25(28)23-17-6-2-4-8-19(17)32-20-9-5-3-7-18(20)23/h2-11,14-15,23H,12-13H2,1H3,(H,26,27)/t15-/m1/s1
InChIKeyPYHGYICRYZGAFB-OAHLLOKOSA-N
XLogP4.27
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate with MolForge

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 42900718
[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4111552
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 8013919
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7749710
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30885920
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 42972240
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8743997
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2554104
2-(benzotriazol-1-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17403666
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7888971

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate (CID 2573686) is [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate is C[C@@H](OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The InChIKey is PYHGYICRYZGAFB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21NO6/c1-15(24(27)26-16-10-11-21-22(14-16)30-13-12-29-21)31-25(28)23-17-6-2-4-8-19(17)32-20-9-5-3-7-18(20)23/h2-11,14-15,23H,12-13H2,1H3,(H,26,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 2573686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).