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

C14H26N2O — CID 70093035

IUPAC1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine
SMILESCC(C)(C)N1C2CC=CCNCC2OC1(C)C
InChIInChI=1S/C14H26N2O/c1-13(2,3)16-11-8-6-7-9-15-10-12(11)17-14(16,4)5/h6-7,11-12,15H,8-10H2,1-5H3
InChIKeyUSGDMQSZZNHCDD-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.14
Rot. Bonds

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

1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine (PubChem CID 70093035) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine.

Molecular Properties

Compound Name1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine
PubChem CID70093035
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine
SMILESCC(C)(C)N1C2CC=CCNCC2OC1(C)C
InChIInChI=1S/C14H26N2O/c1-13(2,3)16-11-8-6-7-9-15-10-12(11)17-14(16,4)5/h6-7,11-12,15H,8-10H2,1-5H3
InChIKeyUSGDMQSZZNHCDD-UHFFFAOYSA-N
XLogP2.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine?
The IUPAC name of 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine (CID 70093035) is 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine.
What is the SMILES notation for 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine?
The canonical SMILES for 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine is CC(C)(C)N1C2CC=CCNCC2OC1(C)C.
What is the InChIKey of 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine?
The InChIKey is USGDMQSZZNHCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-13(2,3)16-11-8-6-7-9-15-10-12(11)17-14(16,4)5/h6-7,11-12,15H,8-10H2,1-5H3.
What are the key properties of 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine?
1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine has a molecular weight of 238.37 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-[1,3]oxazolo[5,4-c]azocine is sourced from PubChem (CID 70093035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).