(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one

C16H21N3O3 — CID 97392323

IUPAC(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)c3cc(C)on3)C[C@H]2C)C1=O
InChIInChI=1S/C16H21N3O3/c1-4-6-18-7-5-16(15(18)21)10-19(9-11(16)2)14(20)13-8-12(3)22-17-13/h4,8,11H,1,5-7,9-10H2,2-3H3/t11-,16-/m1/s1
InChIKeyCEWIORQBOLGOSD-BDJLRTHQSA-N
MW303.36 g/mol
LogP1.48
Rot. Bonds3

About (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one

(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97392323) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97392323
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
SMILESC=CCN1CC[C@]2(CN(C(=O)c3cc(C)on3)C[C@H]2C)C1=O
InChIInChI=1S/C16H21N3O3/c1-4-6-18-7-5-16(15(18)21)10-19(9-11(16)2)14(20)13-8-12(3)22-17-13/h4,8,11H,1,5-7,9-10H2,2-3H3/t11-,16-/m1/s1
InChIKeyCEWIORQBOLGOSD-BDJLRTHQSA-N
XLogP1.48
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 124893271
(5S,9S)-7-(6-chloropyridine-2-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688273
(5S,9S)-7-(4-methoxy-2-methylbenzoyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688292
(5S,9S)-9-methyl-2-prop-2-enyl-7-(pyridine-3-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97471715
(5S,9S)-7-(3-methoxypyridine-4-carbonyl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688267
(5S,9S)-7-[2-(4-chloropyrazol-1-yl)acetyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one
CID 131688253
(3,5-dimethylpiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 51072597
7-(5-methylthiophene-2-carbonyl)-2-prop-2-enyl-9-(1,3-thiazol-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131672750
1-(5-methyl-1,2-oxazole-3-carbonyl)-N,N-bis(prop-2-enyl)azetidine-3-carboxamide
CID 90511554
(5S,9S)-7-(5-ethylpyrimidin-2-yl)-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155852095
(5S,9S)-7-[(4-methoxyphenyl)methyl]-9-methyl-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839763
(5S,9S)-2-(2-methoxyethyl)-9-methyl-7-(1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131687823

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one (CID 97392323) is (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is C=CCN1CC[C@]2(CN(C(=O)c3cc(C)on3)C[C@H]2C)C1=O.
What is the InChIKey of (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is CEWIORQBOLGOSD-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-6-18-7-5-16(15(18)21)10-19(9-11(16)2)14(20)13-8-12(3)22-17-13/h4,8,11H,1,5-7,9-10H2,2-3H3/t11-,16-/m1/s1.
What are the key properties of (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one?
(5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 303.36 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-methyl-7-(5-methyl-1,2-oxazole-3-carbonyl)-2-prop-2-enyl-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97392323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).