[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate

C14H21N3O5 — CID 156780463

IUPAC[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate
SMILESCc1cc(C)n([C@@H]2CCCC[C@H]2OC(=O)ON2OCCO2)n1
InChIInChI=1S/C14H21N3O5/c1-10-9-11(2)16(15-10)12-5-3-4-6-13(12)21-14(18)22-17-19-7-8-20-17/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyNIFLORZUQBMHMJ-CHWSQXEVSA-N
MW311.34 g/mol
LogP2.23
Rot. Bonds3

About [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate

[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate (PubChem CID 156780463) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate.

Molecular Properties

Compound Name[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate
PubChem CID156780463
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate
SMILESCc1cc(C)n([C@@H]2CCCC[C@H]2OC(=O)ON2OCCO2)n1
InChIInChI=1S/C14H21N3O5/c1-10-9-11(2)16(15-10)12-5-3-4-6-13(12)21-14(18)22-17-19-7-8-20-17/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1
InChIKeyNIFLORZUQBMHMJ-CHWSQXEVSA-N
XLogP2.23
TPSA75.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate?
The IUPAC name of [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate (CID 156780463) is [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate.
What is the SMILES notation for [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate?
The canonical SMILES for [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate is Cc1cc(C)n([C@@H]2CCCC[C@H]2OC(=O)ON2OCCO2)n1.
What is the InChIKey of [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate?
The InChIKey is NIFLORZUQBMHMJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-10-9-11(2)16(15-10)12-5-3-4-6-13(12)21-14(18)22-17-19-7-8-20-17/h9,12-13H,3-8H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate?
[(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate has a molecular weight of 311.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-(3,5-dimethylpyrazol-1-yl)cyclohexyl] 1,3,2-dioxazolidin-2-yl carbonate is sourced from PubChem (CID 156780463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).