[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C22H21NO6 — CID 7883069

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H21NO6/c1-13(21(25)16-6-5-14-3-2-4-15(14)9-16)29-20(24)11-23-22(26)17-7-8-18-19(10-17)28-12-27-18/h5-10,13H,2-4,11-12H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyPAPHPCOAWDCCRV-CYBMUJFWSA-N
MW395.41 g/mol
LogP2.45
Rot. Bonds6

About [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 7883069) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID7883069
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESC[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H21NO6/c1-13(21(25)16-6-5-14-3-2-4-15(14)9-16)29-20(24)11-23-22(26)17-7-8-18-19(10-17)28-12-27-18/h5-10,13H,2-4,11-12H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyPAPHPCOAWDCCRV-CYBMUJFWSA-N
XLogP2.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 51419493
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881130
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269969
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetate
CID 55403516
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883249
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705045
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4652664
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 11918188
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883379
[(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 35842118
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883338

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 7883069) is [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is C[C@@H](OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is PAPHPCOAWDCCRV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21NO6/c1-13(21(25)16-6-5-14-3-2-4-15(14)9-16)29-20(24)11-23-22(26)17-7-8-18-19(10-17)28-12-27-18/h5-10,13H,2-4,11-12H2,1H3,(H,23,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 395.41 g/mol, XLogP of 2.45, 6 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-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 7883069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).