(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one

C23H27NO2 — CID 72547005

IUPAC(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCCCC2)CN(Cc2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO2/c25-22-21(16-19-10-4-1-5-11-19)24(17-20-12-6-2-7-13-20)18-23(26-22)14-8-3-9-15-23/h1-2,4-7,10-13,21H,3,8-9,14-18H2/t21-/m0/s1
InChIKeyLAILGRMGOOTHNT-NRFANRHFSA-N
MW349.47 g/mol
LogP4.36
Rot. Bonds4

About (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one

(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one (PubChem CID 72547005) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
PubChem CID72547005
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one
SMILESO=C1OC2(CCCCC2)CN(Cc2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C23H27NO2/c25-22-21(16-19-10-4-1-5-11-19)24(17-20-12-6-2-7-13-20)18-23(26-22)14-8-3-9-15-23/h1-2,4-7,10-13,21H,3,8-9,14-18H2/t21-/m0/s1
InChIKeyLAILGRMGOOTHNT-NRFANRHFSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one?
The IUPAC name of (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one (CID 72547005) is (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one?
The canonical SMILES for (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one is O=C1OC2(CCCCC2)CN(Cc2ccccc2)[C@H]1Cc1ccccc1.
What is the InChIKey of (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one?
The InChIKey is LAILGRMGOOTHNT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27NO2/c25-22-21(16-19-10-4-1-5-11-19)24(17-20-12-6-2-7-13-20)18-23(26-22)14-8-3-9-15-23/h1-2,4-7,10-13,21H,3,8-9,14-18H2/t21-/m0/s1.
What are the key properties of (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one?
(3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one has a molecular weight of 349.47 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dibenzyl-1-oxa-4-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 72547005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).