tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate

C13H24N2O3 — CID 130003289

IUPACtert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NCCOC2CC1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-7-4-10-11(5-8-15)17-9-6-14-10/h10-11,14H,4-9H2,1-3H3
InChIKeyIZKOQFNURYRUSL-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.37
Rot. Bonds

About tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate

tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate (PubChem CID 130003289) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
PubChem CID130003289
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2NCCOC2CC1
InChIInChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-7-4-10-11(5-8-15)17-9-6-14-10/h10-11,14H,4-9H2,1-3H3
InChIKeyIZKOQFNURYRUSL-UHFFFAOYSA-N
XLogP1.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl (4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 95002398
tert-butyl 2,11-dioxa-5,8-diazabicyclo[5.5.0]dodecane-5-carboxylate
CID 130114876
tert-butyl (4aR,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate;tert-butyl (4aR,7aR)-4-(2,2,2-trifluoroacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 157471391
tert-butyl (5aR,9aR)-3,4,5,5a,6,7,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepine-8-carboxylate
CID 124703831
tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate
CID 164860569
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl 4-methyl-1,5-diazocane-1-carboxylate
CID 82391173
(4R,4aR,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxylic acid
CID 164664972
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
CID 159190237
tert-butyl (3S)-3-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]pyrrolidine-1-carboxylate
CID 95635211
butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
CID 118142587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate (CID 130003289) is tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCC2NCCOC2CC1.
What is the InChIKey of tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate?
The InChIKey is IZKOQFNURYRUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,3)18-12(16)15-7-4-10-11(5-8-15)17-9-6-14-10/h10-11,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate?
tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate has a molecular weight of 256.35 g/mol, XLogP of 1.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,4a,5,6,8,9,9a-octahydro-2H-[1,4]oxazino[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 130003289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).