cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid

C13H22O4 — CID 68592904

IUPACcis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H22O4/c1-12(2,3)17-10(14)7-8-6-9(11(15)16)13(8,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyPSVHTTXDAOGQBO-DTWKUNHWSA-N
MW242.31 g/mol
LogP2.47
Rot. Bonds3

About cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid

cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid (PubChem CID 68592904) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
PubChem CID68592904
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namecis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H22O4/c1-12(2,3)17-10(14)7-8-6-9(11(15)16)13(8,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyPSVHTTXDAOGQBO-DTWKUNHWSA-N
XLogP2.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[(1R,3R)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutyl]ethanesulfonic acid
CID 91330362
trans-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 15819068
tert-butyl 2-[(4S)-4-hydroxy-4-methyloxolan-3-yl]acetate
CID 161354279
2-[(4R,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethylazanium
CID 7168028
tert-butyl 2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 68878336
(1R,2R,3S,5R)-2,6,6-trimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carboxylic acid
CID 91758035
tert-butyl 2-(3-formyloxycyclobutyl)acetate
CID 174976723
tert-butyl 2-[(4S,6S)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 18644844
(2S,4R)-4-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 10611281
3-(dimethylcarbamoyl)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 77387151
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 2-[6-(isocyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 22946904

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid (CID 68592904) is cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)C[C@@H]1C[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid?
The InChIKey is PSVHTTXDAOGQBO-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2,3)17-10(14)7-8-6-9(11(15)16)13(8,4)5/h8-9H,6-7H2,1-5H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid?
cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid has a molecular weight of 242.31 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 68592904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).