(5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C13H20N4O4 — CID 95717715

IUPAC(5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCOCCc1noc(CN2CC[C@]3(C2)CN(C)C(=O)O3)n1
InChIInChI=1S/C13H20N4O4/c1-16-8-13(20-12(16)18)4-5-17(9-13)7-11-14-10(15-21-11)3-6-19-2/h3-9H2,1-2H3/t13-/m1/s1
InChIKeyCUCIUHHHJYBXAM-CYBMUJFWSA-N
MW296.33 g/mol
LogP0.28
Rot. Bonds5

About (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 95717715) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID95717715
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCOCCc1noc(CN2CC[C@]3(C2)CN(C)C(=O)O3)n1
InChIInChI=1S/C13H20N4O4/c1-16-8-13(20-12(16)18)4-5-17(9-13)7-11-14-10(15-21-11)3-6-19-2/h3-9H2,1-2H3/t13-/m1/s1
InChIKeyCUCIUHHHJYBXAM-CYBMUJFWSA-N
XLogP0.28
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5S)-3-methyl-9-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95708927
7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-propyl-2,7-diazaspiro[4.4]nonan-1-one
CID 175644770
3-methyl-8-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70750009
3-methyl-7-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56912482
3-methyl-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56898795
(3S)-8-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97200009
1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(5-methyl-2-pyridinyl)piperidin-4-ol
CID 56753267
7-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 77091899
(6S)-8-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95868323
(6R)-8-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 95868324
(5S)-7-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95872539
(5S)-3-methyl-7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 99956366

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 95717715) is (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is COCCc1noc(CN2CC[C@]3(C2)CN(C)C(=O)O3)n1.
What is the InChIKey of (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is CUCIUHHHJYBXAM-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-16-8-13(20-12(16)18)4-5-17(9-13)7-11-14-10(15-21-11)3-6-19-2/h3-9H2,1-2H3/t13-/m1/s1.
What are the key properties of (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 296.33 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 95717715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).