[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

C22H23NO7 — CID 7445216

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO7/c1-14(21(24)23-16-6-9-19-20(11-16)29-13-28-19)30-22(25)15-4-7-17(8-5-15)27-12-18-3-2-10-26-18/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,23,24)/t14-,18+/m0/s1
InChIKeyFGWPUXXWTGFIAD-KBXCAEBGSA-N
MW413.43 g/mol
LogP3.16
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (PubChem CID 7445216) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
PubChem CID7445216
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
SMILESC[C@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H23NO7/c1-14(21(24)23-16-6-9-19-20(11-16)29-13-28-19)30-22(25)15-4-7-17(8-5-15)27-12-18-3-2-10-26-18/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,23,24)/t14-,18+/m0/s1
InChIKeyFGWPUXXWTGFIAD-KBXCAEBGSA-N
XLogP3.16
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562745
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 8562360
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 7445362
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844779
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46795614
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(2-methylpropyl)benzoate
CID 8538058
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 2514923
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669494
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 2424310
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744703

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate (CID 7445216) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is C[C@H](OC(=O)c1ccc(OC[C@H]2CCCO2)cc1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
The InChIKey is FGWPUXXWTGFIAD-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H23NO7/c1-14(21(24)23-16-6-9-19-20(11-16)29-13-28-19)30-22(25)15-4-7-17(8-5-15)27-12-18-3-2-10-26-18/h4-9,11,14,18H,2-3,10,12-13H2,1H3,(H,23,24)/t14-,18+/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate has a molecular weight of 413.43 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate is sourced from PubChem (CID 7445216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).