3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide

C13H22N2O3 — CID 129349283

IUPAC3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)CC(=O)N1CC(C)(C)O[C@@H]2CCC[C@H]21
InChIInChI=1S/C13H22N2O3/c1-13(2)8-15(12(17)7-11(16)14-3)9-5-4-6-10(9)18-13/h9-10H,4-8H2,1-3H3,(H,14,16)/t9-,10-/m1/s1
InChIKeyOTMNBTYXHNGKNC-NXEZZACHSA-N
MW254.33 g/mol
LogP0.68
Rot. Bonds2

About 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide

3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide (PubChem CID 129349283) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide
PubChem CID129349283
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)CC(=O)N1CC(C)(C)O[C@@H]2CCC[C@H]21
InChIInChI=1S/C13H22N2O3/c1-13(2)8-15(12(17)7-11(16)14-3)9-5-4-6-10(9)18-13/h9-10H,4-8H2,1-3H3,(H,14,16)/t9-,10-/m1/s1
InChIKeyOTMNBTYXHNGKNC-NXEZZACHSA-N
XLogP0.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide with MolForge

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Related Compounds

1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3,3-difluorobutan-1-one
CID 166240565
cyclopropyl (4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carboxylate
CID 166272620
1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one
CID 166244732
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-(methylamino)butan-1-one;hydrochloride
CID 119742310
2-(2,6-dimethylpiperidin-1-yl)-N-methylacetamide
CID 59404509
3-(3,4,4a,8a-tetrahydro-2H-quinolin-1-yl)-N-methyl-3-oxopropanamide;ethane
CID 91011691
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(1-amino-3-ethoxy-2,2-dimethylcyclobutyl)methanone
CID 114829028
2-cyclobutyl-N-methylacetamide
CID 57296172
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(methylcarbamoyl)acetamide
CID 11931369
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119742323
(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one
CID 166263047
2-[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658799

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide?
The IUPAC name of 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide (CID 129349283) is 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide.
What is the SMILES notation for 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide?
The canonical SMILES for 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide is CNC(=O)CC(=O)N1CC(C)(C)O[C@@H]2CCC[C@H]21.
What is the InChIKey of 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide?
The InChIKey is OTMNBTYXHNGKNC-NXEZZACHSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2)8-15(12(17)7-11(16)14-3)9-5-4-6-10(9)18-13/h9-10H,4-8H2,1-3H3,(H,14,16)/t9-,10-/m1/s1.
What are the key properties of 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide?
3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide has a molecular weight of 254.33 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide is sourced from PubChem (CID 129349283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).