trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate

C9H11NO4 — CID 13129682

IUPACtrans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@]1(C#N)C(=O)OC
InChIInChI=1S/C9H11NO4/c1-13-7(11)6-3-4-9(6,5-10)8(12)14-2/h6H,3-4H2,1-2H3/t6-,9+/m0/s1
InChIKeyGUYYKGJNXQNTDR-IMTBSYHQSA-N
MW197.19 g/mol
LogP0.25
Rot. Bonds2

About trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate

trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate (PubChem CID 13129682) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate
PubChem CID13129682
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Nametrans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@]1(C#N)C(=O)OC
InChIInChI=1S/C9H11NO4/c1-13-7(11)6-3-4-9(6,5-10)8(12)14-2/h6H,3-4H2,1-2H3/t6-,9+/m0/s1
InChIKeyGUYYKGJNXQNTDR-IMTBSYHQSA-N
XLogP0.25
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate (CID 13129682) is trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@]1(C#N)C(=O)OC.
What is the InChIKey of trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate?
The InChIKey is GUYYKGJNXQNTDR-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H11NO4/c1-13-7(11)6-3-4-9(6,5-10)8(12)14-2/h6H,3-4H2,1-2H3/t6-,9+/m0/s1.
What are the key properties of trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate?
trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate has a molecular weight of 197.19 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (1S,2R)-1-cyanocyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 13129682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).