(1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane

C14H27N — CID 176728440

IUPAC(1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane
SMILES[2H]C1([2H])N(C(C)(C)C)[C@@]2([2H])C([2H])([2H])C(C(C)(C)C)[C@]1([2H])C2([2H])[2H]
InChIInChI=1S/C14H27N/c1-13(2,3)12-8-11-7-10(12)9-15(11)14(4,5)6/h10-12H,7-9H2,1-6H3/t10-,11-,12?/m1/s1/i7D2,8D2,9D2,10D,11D
InChIKeyVKYYFFNFJXABRD-MXIWGMBTSA-N
MW217.43 g/mol
LogP3.54
Rot. Bonds

About (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane

(1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane (PubChem CID 176728440) has the molecular formula C14H27N and a molecular weight of 217.43 g/mol. Its IUPAC name is (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane
PubChem CID176728440
Molecular FormulaC14H27N
Molecular Weight217.43 g/mol
Exact Mass217.26
IUPAC Name(1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane
SMILES[2H]C1([2H])N(C(C)(C)C)[C@@]2([2H])C([2H])([2H])C(C(C)(C)C)[C@]1([2H])C2([2H])[2H]
InChIInChI=1S/C14H27N/c1-13(2,3)12-8-11-7-10(12)9-15(11)14(4,5)6/h10-12H,7-9H2,1-6H3/t10-,11-,12?/m1/s1/i7D2,8D2,9D2,10D,11D
InChIKeyVKYYFFNFJXABRD-MXIWGMBTSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane (CID 176728440) is (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane is [2H]C1([2H])N(C(C)(C)C)[C@@]2([2H])C([2H])([2H])C(C(C)(C)C)[C@]1([2H])C2([2H])[2H].
What is the InChIKey of (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane?
The InChIKey is VKYYFFNFJXABRD-MXIWGMBTSA-N. The full InChI is InChI=1S/C14H27N/c1-13(2,3)12-8-11-7-10(12)9-15(11)14(4,5)6/h10-12H,7-9H2,1-6H3/t10-,11-,12?/m1/s1/i7D2,8D2,9D2,10D,11D.
What are the key properties of (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane?
(1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane has a molecular weight of 217.43 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 176728440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).