(2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide

C19H22N2O4 — CID 128712940

IUPAC(2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@H](C(=O)NC1CCCC2OCCC12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O4/c1-11(21-18(23)12-5-2-3-6-13(12)19(21)24)17(22)20-15-7-4-8-16-14(15)9-10-25-16/h2-3,5-6,11,14-16H,4,7-10H2,1H3,(H,20,22)/t11-,14?,15?,16?/m1/s1
InChIKeyTYCNDXIAXFCQHI-RWNOOTDVSA-N
MW342.39 g/mol
LogP1.74
Rot. Bonds3

About (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide

(2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 128712940) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
PubChem CID128712940
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name(2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide
SMILESC[C@H](C(=O)NC1CCCC2OCCC12)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O4/c1-11(21-18(23)12-5-2-3-6-13(12)19(21)24)17(22)20-15-7-4-8-16-14(15)9-10-25-16/h2-3,5-6,11,14-16H,4,7-10H2,1H3,(H,20,22)/t11-,14?,15?,16?/m1/s1
InChIKeyTYCNDXIAXFCQHI-RWNOOTDVSA-N
XLogP1.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide (CID 128712940) is (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide is C[C@H](C(=O)NC1CCCC2OCCC12)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is TYCNDXIAXFCQHI-RWNOOTDVSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-11(21-18(23)12-5-2-3-6-13(12)19(21)24)17(22)20-15-7-4-8-16-14(15)9-10-25-16/h2-3,5-6,11,14-16H,4,7-10H2,1H3,(H,20,22)/t11-,14?,15?,16?/m1/s1.
What are the key properties of (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide?
(2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 342.39 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-2-(1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 128712940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).