tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate

C10H18O3 — CID 14288089

IUPACtert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate
SMILESCC(C)[C@H]1O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3/c1-6(2)7-8(12-7)9(11)13-10(3,4)5/h6-8H,1-5H3/t7-,8+/m1/s1
InChIKeyYKZHAUDZMJCVBB-SFYZADRCSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds2

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

tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate (PubChem CID 14288089) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate
PubChem CID14288089
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nametert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate
SMILESCC(C)[C@H]1O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3/c1-6(2)7-8(12-7)9(11)13-10(3,4)5/h6-8H,1-5H3/t7-,8+/m1/s1
InChIKeyYKZHAUDZMJCVBB-SFYZADRCSA-N
XLogP1.75
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
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-propan-2-yloxirane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate (CID 14288089) is tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate is CC(C)[C@H]1O[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate?
The InChIKey is YKZHAUDZMJCVBB-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O3/c1-6(2)7-8(12-7)9(11)13-10(3,4)5/h6-8H,1-5H3/t7-,8+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate?
tert-butyl (2S,3R)-3-propan-2-yloxirane-2-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.75, 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-propan-2-yloxirane-2-carboxylate is sourced from PubChem (CID 14288089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).