tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate

C13H20O3 — CID 134861688

IUPACtert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate
SMILESC=C1CC[C@@]1(C(=O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20O3/c1-6-10(14)13(8-7-9(13)2)11(15)16-12(3,4)5/h2,6-8H2,1,3-5H3/t13-/m1/s1
InChIKeyGDCYVHQJGJNTFJ-CYBMUJFWSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate

tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate (PubChem CID 134861688) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate
PubChem CID134861688
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nametert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate
SMILESC=C1CC[C@@]1(C(=O)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H20O3/c1-6-10(14)13(8-7-9(13)2)11(15)16-12(3,4)5/h2,6-8H2,1,3-5H3/t13-/m1/s1
InChIKeyGDCYVHQJGJNTFJ-CYBMUJFWSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate?
The IUPAC name of tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate (CID 134861688) is tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate is C=C1CC[C@@]1(C(=O)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate?
The InChIKey is GDCYVHQJGJNTFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20O3/c1-6-10(14)13(8-7-9(13)2)11(15)16-12(3,4)5/h2,6-8H2,1,3-5H3/t13-/m1/s1.
What are the key properties of tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate?
tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-2-methylidene-1-propanoylcyclobutane-1-carboxylate is sourced from PubChem (CID 134861688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).