(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone

C20H27N3O2 — CID 52947416

IUPAC(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone
SMILESO=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)N1CC=CO1
InChIInChI=1S/C20H27N3O2/c24-19(23-11-4-16-25-23)22-14-9-20(10-15-22)7-12-21(13-8-20)17-18-5-2-1-3-6-18/h1-6,16H,7-15,17H2
InChIKeyQULIURHFTHMXNP-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.25
Rot. Bonds2

About (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone

(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone (PubChem CID 52947416) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone.

Molecular Properties

Compound Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone
PubChem CID52947416
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone
SMILESO=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)N1CC=CO1
InChIInChI=1S/C20H27N3O2/c24-19(23-11-4-16-25-23)22-14-9-20(10-15-22)7-12-21(13-8-20)17-18-5-2-1-3-6-18/h1-6,16H,7-15,17H2
InChIKeyQULIURHFTHMXNP-UHFFFAOYSA-N
XLogP3.25
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone?
The IUPAC name of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone (CID 52947416) is (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone.
What is the SMILES notation for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone?
The canonical SMILES for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone is O=C(N1CCC2(CCN(Cc3ccccc3)CC2)CC1)N1CC=CO1.
What is the InChIKey of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone?
The InChIKey is QULIURHFTHMXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-19(23-11-4-16-25-23)22-14-9-20(10-15-22)7-12-21(13-8-20)17-18-5-2-1-3-6-18/h1-6,16H,7-15,17H2.
What are the key properties of (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone?
(9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone has a molecular weight of 341.45 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-3,9-diazaspiro[5.5]undecan-3-yl)-(3H-1,2-oxazol-2-yl)methanone is sourced from PubChem (CID 52947416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).