8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one

C10H16N2O3S — CID 12792378

IUPAC8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOC1NC(=O)C2N(C(C)=O)C1SC2(C)C
InChIInChI=1S/C10H16N2O3S/c1-5(13)12-6-7(14)11-8(15-4)9(12)16-10(6,2)3/h6,8-9H,1-4H3,(H,11,14)
InChIKeyUODLRKFYESHOHT-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.16
Rot. Bonds1

About 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one

8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one (PubChem CID 12792378) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
PubChem CID12792378
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
SMILESCOC1NC(=O)C2N(C(C)=O)C1SC2(C)C
InChIInChI=1S/C10H16N2O3S/c1-5(13)12-6-7(14)11-8(15-4)9(12)16-10(6,2)3/h6,8-9H,1-4H3,(H,11,14)
InChIKeyUODLRKFYESHOHT-UHFFFAOYSA-N
XLogP0.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

3-(Morpholine-4-carbonyl)-1,4-thiazepan-5-one
CID 71798001
8-Acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
CID 12792366
(3S)-1-[(2R)-3-ethylsulfanyl-1-morpholin-4-yl-1-oxopropan-2-yl]-3-(methylamino)pyrrolidin-2-one
CID 58677294
(2S)-2-amino-3-methyl-1-[(7R)-7-(morpholine-4-carbonyl)-5-thia-2,8-diazaspiro[3.4]octan-2-yl]butan-1-one
CID 169318584
methyl (3R)-9-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,9-diazaspiro[4.5]decane-3-carboxylate
CID 169318609
(2S)-2-amino-3-methyl-1-[(3R)-3-(morpholine-4-carbonyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]butan-1-one
CID 169318641
methyl (3R)-8-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
CID 169318766
3-(2-methylpropanoyl)-N-(3-morpholin-4-ylpropyl)-1,3-thiazolidine-4-carboxamide
CID 4305390
(1S,4R,5S)-4-(hydroxymethyl)-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
CID 21724385
N-(2-morpholin-4-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 24711552
N-(2-morpholin-4-ylethyl)-3-pentanoyl-1,3-thiazolidine-4-carboxamide
CID 42744751
3-(cyclopropanecarbonyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazolidine-4-carboxamide
CID 42745627

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one?
The IUPAC name of 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one (CID 12792378) is 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one is COC1NC(=O)C2N(C(C)=O)C1SC2(C)C.
What is the InChIKey of 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one?
The InChIKey is UODLRKFYESHOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-5(13)12-6-7(14)11-8(15-4)9(12)16-10(6,2)3/h6,8-9H,1-4H3,(H,11,14).
What are the key properties of 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one?
8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one has a molecular weight of 244.32 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-4-methoxy-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 12792378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).