(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C13H18N4O3 — CID 97084105

IUPAC(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@@]2(CCN(Cc3ccno3)C2)C1=O
InChIInChI=1S/C13H18N4O3/c1-9(2)17-11(18)13(15-12(17)19)4-6-16(8-13)7-10-3-5-14-20-10/h3,5,9H,4,6-8H2,1-2H3,(H,15,19)/t13-/m1/s1
InChIKeyDIWOAIWYBBHVTO-CYBMUJFWSA-N
MW278.31 g/mol
LogP0.58
Rot. Bonds3

About (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 97084105) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID97084105
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCC(C)N1C(=O)N[C@@]2(CCN(Cc3ccno3)C2)C1=O
InChIInChI=1S/C13H18N4O3/c1-9(2)17-11(18)13(15-12(17)19)4-6-16(8-13)7-10-3-5-14-20-10/h3,5,9H,4,6-8H2,1-2H3,(H,15,19)/t13-/m1/s1
InChIKeyDIWOAIWYBBHVTO-CYBMUJFWSA-N
XLogP0.58
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-propan-2-yl-7-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97019004
(5S)-3-propan-2-yl-7-(pyridin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017720
1-(1,2-oxazol-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984444
(5S)-7-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97008299
(5S)-3-propan-2-yl-7-(quinolin-2-ylmethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017710
(5S)-7-(2,3-dihydro-1H-inden-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017708
7-(2,3-dihydro-1H-inden-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 71928146
2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
CID 71928181
(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017686
(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97004096
(5R)-7-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 100870577
(5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017610

Frequently Asked Questions

What is the IUPAC name of (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 97084105) is (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is CC(C)N1C(=O)N[C@@]2(CCN(Cc3ccno3)C2)C1=O.
What is the InChIKey of (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is DIWOAIWYBBHVTO-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9(2)17-11(18)13(15-12(17)19)4-6-16(8-13)7-10-3-5-14-20-10/h3,5,9H,4,6-8H2,1-2H3,(H,15,19)/t13-/m1/s1.
What are the key properties of (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
(5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 278.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(1,2-oxazol-5-ylmethyl)-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97084105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).