ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate

C10H17BrO2 — CID 22954338

IUPACethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CCCBr)CCC1
InChIInChI=1S/C10H17BrO2/c1-2-13-9(12)10(5-3-6-10)7-4-8-11/h2-8H2,1H3
InChIKeyJZBJVQCZSYGNRB-UHFFFAOYSA-N
MW249.15 g/mol
LogP2.89
Rot. Bonds5

About ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate

ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate (PubChem CID 22954338) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
PubChem CID22954338
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Nameethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(CCCBr)CCC1
InChIInChI=1S/C10H17BrO2/c1-2-13-9(12)10(5-3-6-10)7-4-8-11/h2-8H2,1H3
InChIKeyJZBJVQCZSYGNRB-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate (CID 22954338) is ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate is CCOC(=O)C1(CCCBr)CCC1.
What is the InChIKey of ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate?
The InChIKey is JZBJVQCZSYGNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-2-13-9(12)10(5-3-6-10)7-4-8-11/h2-8H2,1H3.
What are the key properties of ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate?
ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate has a molecular weight of 249.15 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromopropyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 22954338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).