(1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid

C15H20N4O4 — CID 167977364

IUPAC(1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid
SMILESCN(C)c1noc(C2CCN(C(=O)[C@@H]3C=C[C@@H]3C(=O)O)CC2)n1
InChIInChI=1S/C15H20N4O4/c1-18(2)15-16-12(23-17-15)9-5-7-19(8-6-9)13(20)10-3-4-11(10)14(21)22/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)/t10-,11+/m1/s1
InChIKeySXVWOCFHNBLRFT-MNOVXSKESA-N
MW320.35 g/mol
LogP0.73
Rot. Bonds4

About (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid

(1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid (PubChem CID 167977364) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid
PubChem CID167977364
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name(1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid
SMILESCN(C)c1noc(C2CCN(C(=O)[C@@H]3C=C[C@@H]3C(=O)O)CC2)n1
InChIInChI=1S/C15H20N4O4/c1-18(2)15-16-12(23-17-15)9-5-7-19(8-6-9)13(20)10-3-4-11(10)14(21)22/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)/t10-,11+/m1/s1
InChIKeySXVWOCFHNBLRFT-MNOVXSKESA-N
XLogP0.73
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid (CID 167977364) is (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid is CN(C)c1noc(C2CCN(C(=O)[C@@H]3C=C[C@@H]3C(=O)O)CC2)n1.
What is the InChIKey of (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid?
The InChIKey is SXVWOCFHNBLRFT-MNOVXSKESA-N. The full InChI is InChI=1S/C15H20N4O4/c1-18(2)15-16-12(23-17-15)9-5-7-19(8-6-9)13(20)10-3-4-11(10)14(21)22/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid?
(1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 167977364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).