(6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone

C19H25NO4 — CID 126834002

IUPAC(6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone
SMILESCOC1(OC)CC2(CN(C(=O)[C@H]3CCCO3)C2c2ccccc2)C1
InChIInChI=1S/C19H25NO4/c1-22-19(23-2)11-18(12-19)13-20(17(21)15-9-6-10-24-15)16(18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3/t15-,16?/m1/s1
InChIKeyDEMIOOJBPFFRDO-AAFJCEBUSA-N
MW331.41 g/mol
LogP2.52
Rot. Bonds4

About (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone

(6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone (PubChem CID 126834002) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name(6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone
PubChem CID126834002
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone
SMILESCOC1(OC)CC2(CN(C(=O)[C@H]3CCCO3)C2c2ccccc2)C1
InChIInChI=1S/C19H25NO4/c1-22-19(23-2)11-18(12-19)13-20(17(21)15-9-6-10-24-15)16(18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3/t15-,16?/m1/s1
InChIKeyDEMIOOJBPFFRDO-AAFJCEBUSA-N
XLogP2.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone (CID 126834002) is (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone is COC1(OC)CC2(CN(C(=O)[C@H]3CCCO3)C2c2ccccc2)C1.
What is the InChIKey of (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone?
The InChIKey is DEMIOOJBPFFRDO-AAFJCEBUSA-N. The full InChI is InChI=1S/C19H25NO4/c1-22-19(23-2)11-18(12-19)13-20(17(21)15-9-6-10-24-15)16(18)14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-13H2,1-2H3/t15-,16?/m1/s1.
What are the key properties of (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone?
(6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone has a molecular weight of 331.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-dimethoxy-3-phenyl-2-azaspiro[3.3]heptan-2-yl)-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 126834002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).