2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine

C11H18N2O — CID 135182613

IUPAC2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
SMILESCC(C)(C)c1nc2c(o1)CCCNC2
InChIInChI=1S/C11H18N2O/c1-11(2,3)10-13-8-7-12-6-4-5-9(8)14-10/h12H,4-7H2,1-3H3
InChIKeyIPCDHDKPFIHMHV-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.01
Rot. Bonds

About 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine

2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine (PubChem CID 135182613) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Name2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
PubChem CID135182613
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
SMILESCC(C)(C)c1nc2c(o1)CCCNC2
InChIInChI=1S/C11H18N2O/c1-11(2,3)10-13-8-7-12-6-4-5-9(8)14-10/h12H,4-7H2,1-3H3
InChIKeyIPCDHDKPFIHMHV-UHFFFAOYSA-N
XLogP2.01
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine (CID 135182613) is 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine is CC(C)(C)c1nc2c(o1)CCCNC2.
What is the InChIKey of 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is IPCDHDKPFIHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-11(2,3)10-13-8-7-12-6-4-5-9(8)14-10/h12H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine?
2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 194.28 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 135182613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).