tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate

C13H22O3 — CID 11218403

IUPACtert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C13H22O3/c1-9(12(15)16-13(2,3)4)10-6-5-7-11(14)8-10/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyMJXFHCYUXHIQKU-NXEZZACHSA-N
MW226.32 g/mol
LogP2.72
Rot. Bonds2

About tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate

tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate (PubChem CID 11218403) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
PubChem CID11218403
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)C1
InChIInChI=1S/C13H22O3/c1-9(12(15)16-13(2,3)4)10-6-5-7-11(14)8-10/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1
InChIKeyMJXFHCYUXHIQKU-NXEZZACHSA-N
XLogP2.72
TPSA43.37 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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-cyclopentylpropanoate
CID 142496420
tert-butyl 2-(3-aminocyclohexyl)propanoate
CID 163419841
tert-butyl (2S)-2-(3-methylidenecyclobutyl)propanoate
CID 89035550
(3S)-3-[(2S)-1-oxo-1-phenylpropan-2-yl]cyclohexan-1-one
CID 10353801
tert-butyl 2-(3-fluoro-3-methylcycloheptyl)propanoate
CID 174318634
tert-butyl N-[1-(3-oxocyclopentyl)ethyl]carbamate
CID 178200958
tert-butyl 3-cycloheptyl-3-hydroxy-2-methylpropanoate
CID 66338919
tert-butyl 2-[(1S)-3-oxocyclohexyl]acetate
CID 141145832
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
(3R)-4-methyl-3-(3-oxocyclohexyl)pentanoic acid
CID 54072750
ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
[methylsulfonyl-(3-oxocyclohexyl)methyl] acetate
CID 150195196

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate?
The IUPAC name of tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate (CID 11218403) is tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate is C[C@@H](C(=O)OC(C)(C)C)[C@@H]1CCCC(=O)C1.
What is the InChIKey of tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate?
The InChIKey is MJXFHCYUXHIQKU-NXEZZACHSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(12(15)16-13(2,3)4)10-6-5-7-11(14)8-10/h9-10H,5-8H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate?
tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate has a molecular weight of 226.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate is sourced from PubChem (CID 11218403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).