3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane

C13H25N — CID 176728519

IUPAC3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane
SMILES[2H]C1([2H])N(C(C)(C)C)C([2H])([2H])C2([2H])C([2H])([2H])C1([2H])C2([2H])C(C)C
InChIInChI=1S/C13H25N/c1-9(2)12-10-6-11(12)8-14(7-10)13(3,4)5/h9-12H,6-8H2,1-5H3/i6D2,7D2,8D2,10D,11D,12D
InChIKeyBBAUJYGNMTVHNZ-YITLABQUSA-N
MW204.40 g/mol
LogP3.01
Rot. Bonds1

About 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane

3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane (PubChem CID 176728519) has the molecular formula C13H25N and a molecular weight of 204.40 g/mol. Its IUPAC name is 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane
PubChem CID176728519
Molecular FormulaC13H25N
Molecular Weight204.40 g/mol
Exact Mass204.26
IUPAC Name3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane
SMILES[2H]C1([2H])N(C(C)(C)C)C([2H])([2H])C2([2H])C([2H])([2H])C1([2H])C2([2H])C(C)C
InChIInChI=1S/C13H25N/c1-9(2)12-10-6-11(12)8-14(7-10)13(3,4)5/h9-12H,6-8H2,1-5H3/i6D2,7D2,8D2,10D,11D,12D
InChIKeyBBAUJYGNMTVHNZ-YITLABQUSA-N
XLogP3.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,4-ditert-butyl-2,2,3,3,5,5,6,6-octadeuteriopiperazine
CID 172546515
1-tert-butyl-2,3,5,6-tetradeuterio-4-propan-2-ylpiperazine
CID 176728436
1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine
CID 90134318
2-tert-butyl-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 154651567
2-tert-butyl-1,3,3,4,6,7,7-heptadeuterio-2,5-diazabicyclo[2.2.1]heptane
CID 176728634
1-tert-butyl-2,3,4,5-tetradeuteriopyrrolidine
CID 140872195
1,3-ditert-butyl-2,2,4-trideuterio-4-methylazetidine
CID 90134220
(1S,4S)-2,5-ditert-butyl-1,3,3,4,6,6,7,7-octadeuterio-2-azabicyclo[2.2.1]heptane
CID 176728440
1-tert-butyl-2,2,3,3-tetradeuterio-4-propan-2-ylpiperazine
CID 177304576
1,4-ditert-butyl-2,2,6,6-tetradeuteriopiperidine
CID 153470715
1,3-ditert-butyl-2,2-dideuterioaziridine
CID 10920773
6-tert-butyl-1,2,2,4,4,5,7,7-octadeuterio-3,6-diazabicyclo[3.1.1]heptane
CID 176728426

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane (CID 176728519) is 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane is [2H]C1([2H])N(C(C)(C)C)C([2H])([2H])C2([2H])C([2H])([2H])C1([2H])C2([2H])C(C)C.
What is the InChIKey of 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane?
The InChIKey is BBAUJYGNMTVHNZ-YITLABQUSA-N. The full InChI is InChI=1S/C13H25N/c1-9(2)12-10-6-11(12)8-14(7-10)13(3,4)5/h9-12H,6-8H2,1-5H3/i6D2,7D2,8D2,10D,11D,12D.
What are the key properties of 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane?
3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane has a molecular weight of 204.40 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2,2,4,4,5,6,6,7-nonadeuterio-7-propan-2-yl-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 176728519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).