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

C14H26N2O — CID 70095154

IUPAC4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine
SMILESCC1(C)NC2CC=CCNC(C(C)(C)C)C2O1
InChIInChI=1S/C14H26N2O/c1-13(2,3)12-11-10(8-6-7-9-15-12)16-14(4,5)17-11/h6-7,10-12,15-16H,8-9H2,1-5H3
InChIKeyDDKMURIUEKRKPR-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.04
Rot. Bonds

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

4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine (PubChem CID 70095154) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine.

Molecular Properties

Compound Name4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine
PubChem CID70095154
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine
SMILESCC1(C)NC2CC=CCNC(C(C)(C)C)C2O1
InChIInChI=1S/C14H26N2O/c1-13(2,3)12-11-10(8-6-7-9-15-12)16-14(4,5)17-11/h6-7,10-12,15-16H,8-9H2,1-5H3
InChIKeyDDKMURIUEKRKPR-UHFFFAOYSA-N
XLogP2.04
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
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 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine?
The IUPAC name of 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine (CID 70095154) is 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine.
What is the SMILES notation for 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine?
The canonical SMILES for 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine is CC1(C)NC2CC=CCNC(C(C)(C)C)C2O1.
What is the InChIKey of 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine?
The InChIKey is DDKMURIUEKRKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-13(2,3)12-11-10(8-6-7-9-15-12)16-14(4,5)17-11/h6-7,10-12,15-16H,8-9H2,1-5H3.
What are the key properties of 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine?
4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine has a molecular weight of 238.37 g/mol, XLogP of 2.04, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,2-dimethyl-3a,4,5,6,9,9a-hexahydro-1H-[1,3]oxazolo[5,4-c]azocine is sourced from PubChem (CID 70095154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).