tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate

C15H26N2O3 — CID 57245530

IUPACtert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC=CCNCC2OC1(C)C
InChIInChI=1S/C15H26N2O3/c1-14(2,3)20-13(18)17-11-8-6-7-9-16-10-12(11)19-15(17,4)5/h6-7,11-12,16H,8-10H2,1-5H3
InChIKeyYXNFRJMAZFPAQW-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.28
Rot. Bonds

About tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate

tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate (PubChem CID 57245530) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate
PubChem CID57245530
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC=CCNCC2OC1(C)C
InChIInChI=1S/C15H26N2O3/c1-14(2,3)20-13(18)17-11-8-6-7-9-16-10-12(11)19-15(17,4)5/h6-7,11-12,16H,8-10H2,1-5H3
InChIKeyYXNFRJMAZFPAQW-UHFFFAOYSA-N
XLogP2.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[(Z)-5-amino-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59883032
tert-butyl (4S)-4-(5-amino-3-fluoropent-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91432884
tert-butyl (4S)-4-[(E)-5-amino-3-fluoropent-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 145841533
1-Tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine
CID 70093035
tert-butyl 2,2-dimethyl-4-[(E)-3-(methylamino)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 141811724
tert-butyl 4-[(E)-3-aminoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 141811725
tert-butyl (4R)-4-[(E)-6-amino-4-methylhept-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 143031672
tert-butyl 4-[(oxolan-3-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104954092
tert-butyl 4-[[(2-methyloxolan-3-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955693
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 105021775
tert-butyl 2-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244432
tert-butyl (3S,4S)-3-(2,5-dihydro-1H-pyrrol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 165597266

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate (CID 57245530) is tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate is CC(C)(C)OC(=O)N1C2CC=CCNCC2OC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate?
The InChIKey is YXNFRJMAZFPAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-14(2,3)20-13(18)17-11-8-6-7-9-16-10-12(11)19-15(17,4)5/h6-7,11-12,16H,8-10H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate?
tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine-1-carboxylate is sourced from PubChem (CID 57245530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).