(6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione

C22H22N2O3 — CID 102488367

IUPAC(6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione
SMILESCC1(C)OC[C@@H]2C[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)N21
InChIInChI=1S/C22H22N2O3/c1-21(2)24-16(14-27-21)12-22(20(24)26)17-10-6-7-11-18(17)23(19(22)25)13-15-8-4-3-5-9-15/h3-11,16H,12-14H2,1-2H3/t16-,22+/m0/s1
InChIKeyKWFXVINRMNNFDN-KSFYIVLOSA-N
MW362.43 g/mol
LogP2.84
Rot. Bonds2

About (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione

(6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione (PubChem CID 102488367) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione.

Molecular Properties

Compound Name(6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione
PubChem CID102488367
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione
SMILESCC1(C)OC[C@@H]2C[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)N21
InChIInChI=1S/C22H22N2O3/c1-21(2)24-16(14-27-21)12-22(20(24)26)17-10-6-7-11-18(17)23(19(22)25)13-15-8-4-3-5-9-15/h3-11,16H,12-14H2,1-2H3/t16-,22+/m0/s1
InChIKeyKWFXVINRMNNFDN-KSFYIVLOSA-N
XLogP2.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione?
The IUPAC name of (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione (CID 102488367) is (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione.
What is the SMILES notation for (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione?
The canonical SMILES for (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione is CC1(C)OC[C@@H]2C[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)C(=O)N21.
What is the InChIKey of (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione?
The InChIKey is KWFXVINRMNNFDN-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-21(2)24-16(14-27-21)12-22(20(24)26)17-10-6-7-11-18(17)23(19(22)25)13-15-8-4-3-5-9-15/h3-11,16H,12-14H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione?
(6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione has a molecular weight of 362.43 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-1'-benzyl-3,3-dimethylspiro[7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-6,3'-indole]-2',5-dione is sourced from PubChem (CID 102488367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).