1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one

C17H22N2O2 — CID 138546650

IUPAC1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(CN2CCC3(COC3)C2)cc1
InChIInChI=1S/C17H22N2O2/c20-16-2-1-8-19(16)15-5-3-14(4-6-15)10-18-9-7-17(11-18)12-21-13-17/h3-6H,1-2,7-13H2
InChIKeyHCYCRYUFOWDZJT-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.04
Rot. Bonds3

About 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one

1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 138546650) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one
PubChem CID138546650
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccc(CN2CCC3(COC3)C2)cc1
InChIInChI=1S/C17H22N2O2/c20-16-2-1-8-19(16)15-5-3-14(4-6-15)10-18-9-7-17(11-18)12-21-13-17/h3-6H,1-2,7-13H2
InChIKeyHCYCRYUFOWDZJT-UHFFFAOYSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one (CID 138546650) is 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one is O=C1CCCN1c1ccc(CN2CCC3(COC3)C2)cc1.
What is the InChIKey of 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one?
The InChIKey is HCYCRYUFOWDZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-16-2-1-8-19(16)15-5-3-14(4-6-15)10-18-9-7-17(11-18)12-21-13-17/h3-6H,1-2,7-13H2.
What are the key properties of 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one?
1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 138546650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).