3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde

C18H24N2O6S — CID 166679841

IUPAC3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde
SMILESCOC1CN(C=O)CC1Oc1cccc(CS(=O)(=O)N2CCC23COC3)c1
InChIInChI=1S/C18H24N2O6S/c1-24-16-8-19(13-21)9-17(16)26-15-4-2-3-14(7-15)10-27(22,23)20-6-5-18(20)11-25-12-18/h2-4,7,13,16-17H,5-6,8-12H2,1H3
InChIKeyCYSWHFMLQWIPNK-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.23
Rot. Bonds7

About 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde

3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde (PubChem CID 166679841) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde
PubChem CID166679841
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Name3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde
SMILESCOC1CN(C=O)CC1Oc1cccc(CS(=O)(=O)N2CCC23COC3)c1
InChIInChI=1S/C18H24N2O6S/c1-24-16-8-19(13-21)9-17(16)26-15-4-2-3-14(7-15)10-27(22,23)20-6-5-18(20)11-25-12-18/h2-4,7,13,16-17H,5-6,8-12H2,1H3
InChIKeyCYSWHFMLQWIPNK-UHFFFAOYSA-N
XLogP0.23
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde (CID 166679841) is 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde is COC1CN(C=O)CC1Oc1cccc(CS(=O)(=O)N2CCC23COC3)c1.
What is the InChIKey of 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde?
The InChIKey is CYSWHFMLQWIPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-24-16-8-19(13-21)9-17(16)26-15-4-2-3-14(7-15)10-27(22,23)20-6-5-18(20)11-25-12-18/h2-4,7,13,16-17H,5-6,8-12H2,1H3.
What are the key properties of 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde?
3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde has a molecular weight of 396.47 g/mol, XLogP of 0.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-(6-oxa-1-azaspiro[3.3]heptan-1-ylsulfonylmethyl)phenoxy]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 166679841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).