ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate

C12H20O3 — CID 79560591

IUPACethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CC(C(C)C)C1
InChIInChI=1S/C12H20O3/c1-5-15-11(14)12(9(4)13)6-10(7-12)8(2)3/h8,10H,5-7H2,1-4H3
InChIKeyIRQZXTUSJRLXNX-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds4

About ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate

ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate (PubChem CID 79560591) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate
PubChem CID79560591
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)CC(C(C)C)C1
InChIInChI=1S/C12H20O3/c1-5-15-11(14)12(9(4)13)6-10(7-12)8(2)3/h8,10H,5-7H2,1-4H3
InChIKeyIRQZXTUSJRLXNX-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-amino-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563412
ethyl 1-(cyclopropylmethylamino)-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563540
ethyl 1-(4-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563427
ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872
ethyl 2-fluoro-2-(1-hydroxy-3-propan-2-ylcyclobutyl)acetate
CID 103564897
ethyl 2-acetylspiro[3.4]octane-2-carboxylate
CID 79560430
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
ethyl 4-acetylpiperidine-4-carboxylate;hydrobromide
CID 141202253
trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
diethyl (3R)-3-(hydroxymethyl)-4-methylidenecyclopentane-1,1-dicarboxylate
CID 100987141
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
diethyl 2-methyl-1,3-dioxane-5,5-dicarboxylate
CID 15130485

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate (CID 79560591) is ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate is CCOC(=O)C1(C(C)=O)CC(C(C)C)C1.
What is the InChIKey of ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate?
The InChIKey is IRQZXTUSJRLXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-11(14)12(9(4)13)6-10(7-12)8(2)3/h8,10H,5-7H2,1-4H3.
What are the key properties of ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate?
ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3-propan-2-ylcyclobutane-1-carboxylate is sourced from PubChem (CID 79560591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).