[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone

C17H26N2O3S — CID 110124950

IUPAC[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
SMILESCN[C@H]1CC2(CCN(C(=O)c3cc(C)cs3)CC2)OC[C@]1(C)O
InChIInChI=1S/C17H26N2O3S/c1-12-8-13(23-10-12)15(20)19-6-4-17(5-7-19)9-14(18-3)16(2,21)11-22-17/h8,10,14,18,21H,4-7,9,11H2,1-3H3/t14-,16-/m0/s1
InChIKeyCFFQDSBLAOTVLS-HOCLYGCPSA-N
MW338.47 g/mol
LogP1.79
Rot. Bonds2

About [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone

[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone (PubChem CID 110124950) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
PubChem CID110124950
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
SMILESCN[C@H]1CC2(CCN(C(=O)c3cc(C)cs3)CC2)OC[C@]1(C)O
InChIInChI=1S/C17H26N2O3S/c1-12-8-13(23-10-12)15(20)19-6-4-17(5-7-19)9-14(18-3)16(2,21)11-22-17/h8,10,14,18,21H,4-7,9,11H2,1-3H3/t14-,16-/m0/s1
InChIKeyCFFQDSBLAOTVLS-HOCLYGCPSA-N
XLogP1.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1-ethyl-5-methylpyrazol-3-yl)-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 110124960
[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methyl-3-pyridinyl)methanone;hydrochloride
CID 171687545
[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
CID 131691635
1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
CID 110124931
N-[(3R,4S)-3-hydroxy-3-methyl-9-(pyridine-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110124997
9-(4-methylthiophene-2-carbonyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131696947
[4-methyl-4-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 110114466
N-[(3R,4S)-9-(cyclopentanecarbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 110125000
N-[(3S,4R)-9-(6-fluoro-1H-indole-2-carbonyl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 110158917
1'-(4-methylthiophene-2-carbonyl)-N-propan-2-ylspiro[5,8-dihydro-[1,2,4]triazolo[3,4-c][1,4]oxazine-6,3'-pyrrolidine]-3-carboxamide
CID 131691395
(4-methoxythiophen-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304268
6-[4-(methylsulfamoyl)thiophene-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514751

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone?
The IUPAC name of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone (CID 110124950) is [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone is CN[C@H]1CC2(CCN(C(=O)c3cc(C)cs3)CC2)OC[C@]1(C)O.
What is the InChIKey of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone?
The InChIKey is CFFQDSBLAOTVLS-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-8-13(23-10-12)15(20)19-6-4-17(5-7-19)9-14(18-3)16(2,21)11-22-17/h8,10,14,18,21H,4-7,9,11H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone?
[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone has a molecular weight of 338.47 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110124950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).