(1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane

C12H24N2O2S — CID 58801312

IUPAC(1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)S(=O)(=O)N1C[C@@H]2C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C12H24N2O2S/c1-9(2)17(15,16)14-8-10-6-11(14)7-13(10)12(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyFMNZPWMFOIOEIV-QWRGUYRKSA-N
MW260.40 g/mol
LogP1.28
Rot. Bonds2

About (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 58801312) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID58801312
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name(1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)S(=O)(=O)N1C[C@@H]2C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C12H24N2O2S/c1-9(2)17(15,16)14-8-10-6-11(14)7-13(10)12(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1
InChIKeyFMNZPWMFOIOEIV-QWRGUYRKSA-N
XLogP1.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane (CID 58801312) is (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is CC(C)S(=O)(=O)N1C[C@@H]2C[C@H]1CN2C(C)(C)C.
What is the InChIKey of (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is FMNZPWMFOIOEIV-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-9(2)17(15,16)14-8-10-6-11(14)7-13(10)12(3,4)5/h9-11H,6-8H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 260.40 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-tert-butyl-5-propan-2-ylsulfonyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 58801312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).