tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate

C13H22O3 — CID 91007884

IUPACtert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H]1C1CCCCC1
InChIInChI=1S/C13H22O3/c1-13(2,3)16-12(14)11-10(15-11)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyFGRSVNUKKBNJTK-MNOVXSKESA-N
MW226.32 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate

tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate (PubChem CID 91007884) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate
PubChem CID91007884
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H]1C1CCCCC1
InChIInChI=1S/C13H22O3/c1-13(2,3)16-12(14)11-10(15-11)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyFGRSVNUKKBNJTK-MNOVXSKESA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate (CID 91007884) is tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate is CC(C)(C)OC(=O)[C@H]1O[C@@H]1C1CCCCC1.
What is the InChIKey of tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate?
The InChIKey is FGRSVNUKKBNJTK-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22O3/c1-13(2,3)16-12(14)11-10(15-11)9-7-5-4-6-8-9/h9-11H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate?
tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-cyclohexyloxirane-2-carboxylate is sourced from PubChem (CID 91007884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).