2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol

C9H18N2O — CID 59605458

IUPAC2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)N1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C9H18N2O/c1-9(2,6-12)11-5-7-3-8(11)4-10-7/h7-8,10,12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyGODYOIRMFVNAEC-HTQZYQBOSA-N
MW170.26 g/mol
LogP-0.20
Rot. Bonds2

About 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol

2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol (PubChem CID 59605458) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol
PubChem CID59605458
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol
SMILESCC(C)(CO)N1C[C@H]2C[C@@H]1CN2
InChIInChI=1S/C9H18N2O/c1-9(2,6-12)11-5-7-3-8(11)4-10-7/h7-8,10,12H,3-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyGODYOIRMFVNAEC-HTQZYQBOSA-N
XLogP-0.20
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol (CID 59605458) is 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol is CC(C)(CO)N1C[C@H]2C[C@@H]1CN2.
What is the InChIKey of 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol?
The InChIKey is GODYOIRMFVNAEC-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H18N2O/c1-9(2,6-12)11-5-7-3-8(11)4-10-7/h7-8,10,12H,3-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol?
2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol has a molecular weight of 170.26 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 59605458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).