(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

C20H18N2O5 — CID 8872847

IUPAC(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5/c1-12(22-19(24)14-6-2-3-7-15(14)20(22)25)18(23)21-10-13-11-26-16-8-4-5-9-17(16)27-13/h2-9,12-13H,10-11H2,1H3,(H,21,23)/t12-,13+/m1/s1
InChIKeyFZLYETZADAFOAJ-OLZOCXBDSA-N
MW366.37 g/mol
LogP1.63
Rot. Bonds4

About (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide

(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 8872847) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID8872847
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5/c1-12(22-19(24)14-6-2-3-7-15(14)20(22)25)18(23)21-10-13-11-26-16-8-4-5-9-17(16)27-13/h2-9,12-13H,10-11H2,1H3,(H,21,23)/t12-,13+/m1/s1
InChIKeyFZLYETZADAFOAJ-OLZOCXBDSA-N
XLogP1.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ylpropanamide
CID 45154797
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 86918798
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 35513996
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7433120
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7560909
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 8872847) is (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is C[C@H](C(=O)NC[C@H]1COc2ccccc2O1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is FZLYETZADAFOAJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12(22-19(24)14-6-2-3-7-15(14)20(22)25)18(23)21-10-13-11-26-16-8-4-5-9-17(16)27-13/h2-9,12-13H,10-11H2,1H3,(H,21,23)/t12-,13+/m1/s1.
What are the key properties of (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide?
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 366.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 8872847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).