tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate

C12H22O4 — CID 58280201

IUPACtert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)CO[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C12H22O4/c1-12(2,3)16-11(14)8-15-10-6-4-5-9(13)7-10/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyCSRMAOCBRDJCAZ-VHSXEESVSA-N
MW230.30 g/mol
LogP1.65
Rot. Bonds3

About tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate

tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate (PubChem CID 58280201) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
PubChem CID58280201
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nametert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)CO[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C12H22O4/c1-12(2,3)16-11(14)8-15-10-6-4-5-9(13)7-10/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyCSRMAOCBRDJCAZ-VHSXEESVSA-N
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate?
The IUPAC name of tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate (CID 58280201) is tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate is CC(C)(C)OC(=O)CO[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate?
The InChIKey is CSRMAOCBRDJCAZ-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O4/c1-12(2,3)16-11(14)8-15-10-6-4-5-9(13)7-10/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate?
tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate has a molecular weight of 230.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,3S)-3-hydroxycyclohexyl]oxyacetate is sourced from PubChem (CID 58280201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).