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

C12H20O4 — CID 44631724

IUPACcis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2,3)16-10(15)8-6-7(9(13)14)12(8,4)5/h7-8H,6H2,1-5H3,(H,13,14)/t7-,8+/m1/s1
InChIKeySUGWGGXZIXQNDM-SFYZADRCSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds2

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

cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid (PubChem CID 44631724) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid
PubChem CID44631724
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H20O4/c1-11(2,3)16-10(15)8-6-7(9(13)14)12(8,4)5/h7-8H,6H2,1-5H3,(H,13,14)/t7-,8+/m1/s1
InChIKeySUGWGGXZIXQNDM-SFYZADRCSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid (CID 44631724) is cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)[C@@H]1C[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is SUGWGGXZIXQNDM-SFYZADRCSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2,3)16-10(15)8-6-7(9(13)14)12(8,4)5/h7-8H,6H2,1-5H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 44631724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).