(5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one

C22H24N2O2 — CID 129053774

IUPAC(5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one
SMILESO=C1N(c2ccccc2)C[C@H](C2CN(Cc3ccccc3)C2)OC12CC2
InChIInChI=1S/C22H24N2O2/c25-21-22(11-12-22)26-20(16-24(21)19-9-5-2-6-10-19)18-14-23(15-18)13-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/t20-/m1/s1
InChIKeyJNYXEIDCDMSXIF-HXUWFJFHSA-N
MW348.45 g/mol
LogP3.08
Rot. Bonds4

About (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one

(5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one (PubChem CID 129053774) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one.

Molecular Properties

Compound Name(5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one
PubChem CID129053774
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one
SMILESO=C1N(c2ccccc2)C[C@H](C2CN(Cc3ccccc3)C2)OC12CC2
InChIInChI=1S/C22H24N2O2/c25-21-22(11-12-22)26-20(16-24(21)19-9-5-2-6-10-19)18-14-23(15-18)13-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/t20-/m1/s1
InChIKeyJNYXEIDCDMSXIF-HXUWFJFHSA-N
XLogP3.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(3aS,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11831337
5-[1-(2-phenylethyl)piperidin-4-yl]-7-propan-2-yl-4-oxa-7-azaspiro[2.5]octan-8-one
CID 129073951
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3aS,6aR)-5-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium
CID 51614151
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
3,3-dichloro-4-methyl-1-phenylpyrrolidin-2-one
CID 10966750
(1R,5R)-7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98126066
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
(3aS,9aS)-2-benzyl-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrole
CID 13307148

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one?
The IUPAC name of (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one (CID 129053774) is (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one.
What is the SMILES notation for (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one?
The canonical SMILES for (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one is O=C1N(c2ccccc2)C[C@H](C2CN(Cc3ccccc3)C2)OC12CC2.
What is the InChIKey of (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one?
The InChIKey is JNYXEIDCDMSXIF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2O2/c25-21-22(11-12-22)26-20(16-24(21)19-9-5-2-6-10-19)18-14-23(15-18)13-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/t20-/m1/s1.
What are the key properties of (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one?
(5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one has a molecular weight of 348.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(1-benzylazetidin-3-yl)-7-phenyl-4-oxa-7-azaspiro[2.5]octan-8-one is sourced from PubChem (CID 129053774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).