(1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one

C12H12N2O2 — CID 100924149

IUPAC(1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one
SMILESC[C@H]1OC(=O)[C@]12NN=C[C@@H]2c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-8-12(11(15)16-8)10(7-13-14-12)9-5-3-2-4-6-9/h2-8,10,14H,1H3/t8-,10-,12+/m1/s1
InChIKeyNEWLQZSOBSJMGN-UISBYWKRSA-N
MW216.24 g/mol
LogP1.04
Rot. Bonds1

About (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one

(1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one (PubChem CID 100924149) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one
PubChem CID100924149
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name(1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one
SMILESC[C@H]1OC(=O)[C@]12NN=C[C@@H]2c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-8-12(11(15)16-8)10(7-13-14-12)9-5-3-2-4-6-9/h2-8,10,14H,1H3/t8-,10-,12+/m1/s1
InChIKeyNEWLQZSOBSJMGN-UISBYWKRSA-N
XLogP1.04
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 259409
Diethyl 4-phenyl-1,4-dihydropyrazole-5,5-dicarboxylate
CID 271886
ethyl (3aS,8bR)-4,8b-dihydro-3H-indeno[2,1-c]pyrazole-3a-carboxylate
CID 11183820
ethyl (4S)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 15362388
ethyl (4R)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 15362389
methyl (5R)-3-benzyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 71528656

Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one?
The IUPAC name of (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one (CID 100924149) is (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one.
What is the SMILES notation for (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one?
The canonical SMILES for (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one is C[C@H]1OC(=O)[C@]12NN=C[C@@H]2c1ccccc1.
What is the InChIKey of (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one?
The InChIKey is NEWLQZSOBSJMGN-UISBYWKRSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-12(11(15)16-8)10(7-13-14-12)9-5-3-2-4-6-9/h2-8,10,14H,1H3/t8-,10-,12+/m1/s1.
What are the key properties of (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one?
(1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one has a molecular weight of 216.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R)-1-methyl-8-phenyl-2-oxa-5,6-diazaspiro[3.4]oct-6-en-3-one is sourced from PubChem (CID 100924149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).