N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine

C11H17N3O2 — CID 98342830

IUPACN-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine
SMILESCC(C)c1noc(N[C@@H]2C[C@@H]3CC[C@@H]2O3)n1
InChIInChI=1S/C11H17N3O2/c1-6(2)10-13-11(16-14-10)12-8-5-7-3-4-9(8)15-7/h6-9H,3-5H2,1-2H3,(H,12,13,14)/t7-,8+,9-/m0/s1
InChIKeyKVDAYCBYXXWUME-YIZRAAEISA-N
MW223.28 g/mol
LogP1.92
Rot. Bonds3

About N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine

N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine (PubChem CID 98342830) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine
PubChem CID98342830
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine
SMILESCC(C)c1noc(N[C@@H]2C[C@@H]3CC[C@@H]2O3)n1
InChIInChI=1S/C11H17N3O2/c1-6(2)10-13-11(16-14-10)12-8-5-7-3-4-9(8)15-7/h6-9H,3-5H2,1-2H3,(H,12,13,14)/t7-,8+,9-/m0/s1
InChIKeyKVDAYCBYXXWUME-YIZRAAEISA-N
XLogP1.92
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine (CID 98342830) is N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine is CC(C)c1noc(N[C@@H]2C[C@@H]3CC[C@@H]2O3)n1.
What is the InChIKey of N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
The InChIKey is KVDAYCBYXXWUME-YIZRAAEISA-N. The full InChI is InChI=1S/C11H17N3O2/c1-6(2)10-13-11(16-14-10)12-8-5-7-3-4-9(8)15-7/h6-9H,3-5H2,1-2H3,(H,12,13,14)/t7-,8+,9-/m0/s1.
What are the key properties of N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine?
N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine has a molecular weight of 223.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-propan-2-yl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 98342830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).