(1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid

C13H17N3O3 — CID 166258923

IUPAC(1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)[C@@]12C[C@@H](Nc3nc(C4CCC4)no3)C[C@@H]1C2
InChIInChI=1S/C13H17N3O3/c17-11(18)13-5-8(13)4-9(6-13)14-12-15-10(16-19-12)7-2-1-3-7/h7-9H,1-6H2,(H,17,18)(H,14,15,16)/t8-,9+,13+/m1/s1
InChIKeyLVTLGWCWEKYGDT-ZDMBXUJBSA-N
MW263.30 g/mol
LogP2.00
Rot. Bonds4

About (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid

(1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 166258923) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID166258923
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name(1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)[C@@]12C[C@@H](Nc3nc(C4CCC4)no3)C[C@@H]1C2
InChIInChI=1S/C13H17N3O3/c17-11(18)13-5-8(13)4-9(6-13)14-12-15-10(16-19-12)7-2-1-3-7/h7-9H,1-6H2,(H,17,18)(H,14,15,16)/t8-,9+,13+/m1/s1
InChIKeyLVTLGWCWEKYGDT-ZDMBXUJBSA-N
XLogP2.00
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid (CID 166258923) is (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid is O=C(O)[C@@]12C[C@@H](Nc3nc(C4CCC4)no3)C[C@@H]1C2.
What is the InChIKey of (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is LVTLGWCWEKYGDT-ZDMBXUJBSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-11(18)13-5-8(13)4-9(6-13)14-12-15-10(16-19-12)7-2-1-3-7/h7-9H,1-6H2,(H,17,18)(H,14,15,16)/t8-,9+,13+/m1/s1.
What are the key properties of (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid?
(1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)amino]bicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 166258923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).