[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C20H18N2O5 — CID 8654402

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESC[C@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H18N2O5/c1-13(20(24)22-16-4-2-3-15(9-16)12-21)27-19(23)11-14-5-6-17-18(10-14)26-8-7-25-17/h2-6,9-10,13H,7-8,11H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyMCBHSNYQVPCCHB-ZDUSSCGKSA-N
MW366.37 g/mol
LogP2.44
Rot. Bonds5

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 8654402) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID8654402
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESC[C@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H18N2O5/c1-13(20(24)22-16-4-2-3-15(9-16)12-21)27-19(23)11-14-5-6-17-18(10-14)26-8-7-25-17/h2-6,9-10,13H,7-8,11H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyMCBHSNYQVPCCHB-ZDUSSCGKSA-N
XLogP2.44
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883251
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887742
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632549
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 8747232
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395546
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724391
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667238
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 8654402) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is C[C@H](OC(=O)Cc1ccc2c(c1)OCCO2)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is MCBHSNYQVPCCHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13(20(24)22-16-4-2-3-15(9-16)12-21)27-19(23)11-14-5-6-17-18(10-14)26-8-7-25-17/h2-6,9-10,13H,7-8,11H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 366.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 8654402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).