(1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol

C13H20N2O2 — CID 125454506

IUPAC(1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC(C)c1noc(C[C@@]2(O)C[C@H]3CC[C@H]2C3)n1
InChIInChI=1S/C13H20N2O2/c1-8(2)12-14-11(17-15-12)7-13(16)6-9-3-4-10(13)5-9/h8-10,16H,3-7H2,1-2H3/t9-,10-,13-/m0/s1
InChIKeySDENZBHLNXGSAA-KWBADKCTSA-N
MW236.31 g/mol
LogP2.29
Rot. Bonds3

About (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol

(1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol (PubChem CID 125454506) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol
PubChem CID125454506
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol
SMILESCC(C)c1noc(C[C@@]2(O)C[C@H]3CC[C@H]2C3)n1
InChIInChI=1S/C13H20N2O2/c1-8(2)12-14-11(17-15-12)7-13(16)6-9-3-4-10(13)5-9/h8-10,16H,3-7H2,1-2H3/t9-,10-,13-/m0/s1
InChIKeySDENZBHLNXGSAA-KWBADKCTSA-N
XLogP2.29
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

4-propan-2-yl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexan-1-ol
CID 125452997
(1S,3R,4R)-3,4-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexan-1-ol
CID 125451855
4,4-dimethyl-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclohexan-1-ol
CID 125454893
1-cyclopentyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-ol
CID 167750710
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methanol
CID 25219499
N-(1-adamantyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39877535
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-ol
CID 60719354
4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]cyclohexan-1-ol
CID 113414322
5-(2-piperidin-4-ylethyl)-3-propan-2-yl-1,2,4-oxadiazole
CID 62216698
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 43556709
2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 25220842
[(3R)-1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 129367833

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol (CID 125454506) is (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol is CC(C)c1noc(C[C@@]2(O)C[C@H]3CC[C@H]2C3)n1.
What is the InChIKey of (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol?
The InChIKey is SDENZBHLNXGSAA-KWBADKCTSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(2)12-14-11(17-15-12)7-13(16)6-9-3-4-10(13)5-9/h8-10,16H,3-7H2,1-2H3/t9-,10-,13-/m0/s1.
What are the key properties of (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol?
(1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol has a molecular weight of 236.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]bicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 125454506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).