cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate

C12H20O3 — CID 122676725

IUPACcis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESC[C@H]1CC(=O)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKeyGOSCCVTXSPXIEI-WCBMZHEXSA-N
MW212.29 g/mol
LogP2.33
Rot. Bonds1

About cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate

cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate (PubChem CID 122676725) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
PubChem CID122676725
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate
SMILESC[C@H]1CC(=O)CC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20O3/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1
InChIKeyGOSCCVTXSPXIEI-WCBMZHEXSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate (CID 122676725) is cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate is C[C@H]1CC(=O)CC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
The InChIKey is GOSCCVTXSPXIEI-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H20O3/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1.
What are the key properties of cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate?
cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2S)-2-methyl-4-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 122676725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).