[(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone

C17H25N3O3 — CID 124805673

IUPAC[(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone
SMILESCc1noc(C)c1CN1CCO[C@@H]2CN(C(=O)C3CCC3)C[C@@H]21
InChIInChI=1S/C17H25N3O3/c1-11-14(12(2)23-18-11)8-19-6-7-22-16-10-20(9-15(16)19)17(21)13-4-3-5-13/h13,15-16H,3-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyBBBDGYHNVXKXOS-JKSUJKDBSA-N
MW319.40 g/mol
LogP1.50
Rot. Bonds3

About [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone

[(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone (PubChem CID 124805673) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone
PubChem CID124805673
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name[(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone
SMILESCc1noc(C)c1CN1CCO[C@@H]2CN(C(=O)C3CCC3)C[C@@H]21
InChIInChI=1S/C17H25N3O3/c1-11-14(12(2)23-18-11)8-19-6-7-22-16-10-20(9-15(16)19)17(21)13-4-3-5-13/h13,15-16H,3-10H2,1-2H3/t15-,16+/m0/s1
InChIKeyBBBDGYHNVXKXOS-JKSUJKDBSA-N
XLogP1.50
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone with MolForge

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Related Compounds

[(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone;2,2,2-trifluoroacetic acid
CID 155835582
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(4-methylthiophen-2-yl)methanone
CID 155871937
[(3aS,6R,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 124808433
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653284
(4-methylcyclohexyl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155874724
1-[(3R)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 94124960
[(3aR,6S,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155833173
(4aS,9aS)-4-(cyclopropylmethyl)-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine
CID 124835610
cyclopropyl-[(2R)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]azepan-1-yl]methanone
CID 95354750
(1S,6S,9R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98812267
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61176273
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 146064499

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone?
The IUPAC name of [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone (CID 124805673) is [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone is Cc1noc(C)c1CN1CCO[C@@H]2CN(C(=O)C3CCC3)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone?
The InChIKey is BBBDGYHNVXKXOS-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11-14(12(2)23-18-11)8-19-6-7-22-16-10-20(9-15(16)19)17(21)13-4-3-5-13/h13,15-16H,3-10H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone?
[(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone has a molecular weight of 319.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-cyclobutylmethanone is sourced from PubChem (CID 124805673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).