(8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione

C20H21N3O6 — CID 132608337

IUPAC(8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione
SMILESO=C(CC[C@]12CCCN1C(=O)C(=O)N(Cc1ccccc1)C2=O)N1CCOC1=O
InChIInChI=1S/C20H21N3O6/c24-15(21-11-12-29-19(21)28)7-9-20-8-4-10-23(20)17(26)16(25)22(18(20)27)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2/t20-/m0/s1
InChIKeyAZXIOFBPUXKFEF-FQEVSTJZSA-N
MW399.40 g/mol
LogP0.68
Rot. Bonds5

About (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione

(8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione (PubChem CID 132608337) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione.

Molecular Properties

Compound Name(8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione
PubChem CID132608337
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione
SMILESO=C(CC[C@]12CCCN1C(=O)C(=O)N(Cc1ccccc1)C2=O)N1CCOC1=O
InChIInChI=1S/C20H21N3O6/c24-15(21-11-12-29-19(21)28)7-9-20-8-4-10-23(20)17(26)16(25)22(18(20)27)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2/t20-/m0/s1
InChIKeyAZXIOFBPUXKFEF-FQEVSTJZSA-N
XLogP0.68
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione with MolForge

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Related Compounds

(8aS)-2-benzyl-8a-(3-oxo-3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione
CID 132608335
3-(4-benzylpent-4-enoyl)-1,3-oxazolidin-2-one
CID 175209647
3-[2-(4-chlorophenyl)acetyl]-1,3-oxazolidin-2-one
CID 102525452
3-[(Z)-5-[dimethyl(phenyl)silyl]hex-4-enoyl]-1,3-oxazolidin-2-one
CID 101064679
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
1-benzyl-3-(2-oxo-2-piperidin-1-ylethyl)imidazolidine-2,4,5-trione
CID 7820067
3-[5-(4-fluorophenyl)pentanoyl]-1,3-oxazolidin-2-one
CID 71098231
3-[5-(furan-3-yl)pentanoyl]-1,3-oxazolidin-2-one
CID 141382545
3-[3-(4-methoxyphenyl)propanoyl]-1,3-oxazolidin-2-one
CID 143433402
(3aS,7aS)-2-[3-(2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92825827
3-(3-piperidin-4-ylpropanoyl)-1,3-oxazolidin-2-one;toluene
CID 142032857
N,N-dibenzyl-4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 56582322

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione?
The IUPAC name of (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione (CID 132608337) is (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione.
What is the SMILES notation for (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione?
The canonical SMILES for (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione is O=C(CC[C@]12CCCN1C(=O)C(=O)N(Cc1ccccc1)C2=O)N1CCOC1=O.
What is the InChIKey of (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione?
The InChIKey is AZXIOFBPUXKFEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N3O6/c24-15(21-11-12-29-19(21)28)7-9-20-8-4-10-23(20)17(26)16(25)22(18(20)27)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2/t20-/m0/s1.
What are the key properties of (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione?
(8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione has a molecular weight of 399.40 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-benzyl-8a-[3-oxo-3-(2-oxo-1,3-oxazolidin-3-yl)propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-1,3,4-trione is sourced from PubChem (CID 132608337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).