(1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine

C21H35N3O — CID 159354354

IUPAC(1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)(C)N1CCOc2ccccc21.CC(C)(C)N1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C12H17NO.C9H18N2/c1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13;1-9(2,3)11-6-7-4-8(11)5-10-7/h4-7H,8-9H2,1-3H3;7-8,10H,4-6H2,1-3H3/t;7-,8-/m.1/s1
InChIKeyLHSVVSVLERGYJD-OBQMRBKOSA-N
MW345.53 g/mol
LogP3.51
Rot. Bonds

About (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine

(1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 159354354) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine
PubChem CID159354354
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name(1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine
SMILESCC(C)(C)N1CCOc2ccccc21.CC(C)(C)N1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C12H17NO.C9H18N2/c1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13;1-9(2,3)11-6-7-4-8(11)5-10-7/h4-7H,8-9H2,1-3H3;7-8,10H,4-6H2,1-3H3/t;7-,8-/m.1/s1
InChIKeyLHSVVSVLERGYJD-OBQMRBKOSA-N
XLogP3.51
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine (CID 159354354) is (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine is CC(C)(C)N1CCOc2ccccc21.CC(C)(C)N1C[C@H]2C[C@@H]1CN2.
What is the InChIKey of (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is LHSVVSVLERGYJD-OBQMRBKOSA-N. The full InChI is InChI=1S/C12H17NO.C9H18N2/c1-12(2,3)13-8-9-14-11-7-5-4-6-10(11)13;1-9(2,3)11-6-7-4-8(11)5-10-7/h4-7H,8-9H2,1-3H3;7-8,10H,4-6H2,1-3H3/t;7-,8-/m.1/s1.
What are the key properties of (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine?
(1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 345.53 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;4-tert-butyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 159354354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).