(3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H20N2O4 — CID 102318527

IUPAC(3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2[C@H](CC=C[C@H]2N2C(=O)OC[C@H]2Cc2ccccc2)C1=O
InChIInChI=1S/C19H20N2O4/c1-20-17(22)14-8-5-9-15(16(14)18(20)23)21-13(11-25-19(21)24)10-12-6-3-2-4-7-12/h2-7,9,13-16H,8,10-11H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyRGONZQOEYBULRV-QXSJWSMHSA-N
MW340.38 g/mol
LogP1.61
Rot. Bonds3

About (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 102318527) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID102318527
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name(3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2[C@H](CC=C[C@H]2N2C(=O)OC[C@H]2Cc2ccccc2)C1=O
InChIInChI=1S/C19H20N2O4/c1-20-17(22)14-8-5-9-15(16(14)18(20)23)21-13(11-25-19(21)24)10-12-6-3-2-4-7-12/h2-7,9,13-16H,8,10-11H2,1H3/t13-,14+,15-,16+/m1/s1
InChIKeyRGONZQOEYBULRV-QXSJWSMHSA-N
XLogP1.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(4R)-4-benzyl-3-methyl-1,3-oxazolidin-2-one
CID 14836208
(4S)-4-benzyl-3-propyl-1,3-oxazolidin-2-one
CID 155294169
(4S)-4-benzyl-3-tert-butylsulfanyl-1,3-oxazolidin-2-one
CID 15668312
(5R,7S,7aR)-5-benzyl-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10561501
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbaldehyde
CID 10774601
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
4-benzyl-3-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 68997353
(4R)-4-benzyl-3-(1-sulfanylethyl)-1,3-oxazolidin-2-one
CID 170024134
(4S)-4-benzyl-3-[(1S)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924962
(4R)-4-benzyl-3-[(1R)-1-sulfanylethyl]-1,3-oxazolidin-2-one
CID 139924961
(4S)-4-benzyl-3-hexadecyl-1,3-oxazolidin-2-one
CID 150010367

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 102318527) is (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1C(=O)[C@H]2[C@H](CC=C[C@H]2N2C(=O)OC[C@H]2Cc2ccccc2)C1=O.
What is the InChIKey of (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RGONZQOEYBULRV-QXSJWSMHSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-20-17(22)14-8-5-9-15(16(14)18(20)23)21-13(11-25-19(21)24)10-12-6-3-2-4-7-12/h2-7,9,13-16H,8,10-11H2,1H3/t13-,14+,15-,16+/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 340.38 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 102318527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).