ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate

C9H15BrO3 — CID 114771965

IUPACethyl 3-bromo-4-methoxycyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(Br)C(OC)C1
InChIInChI=1S/C9H15BrO3/c1-3-13-9(11)6-4-7(10)8(5-6)12-2/h6-8H,3-5H2,1-2H3
InChIKeyAITBOKXUFPSRBD-UHFFFAOYSA-N
MW251.12 g/mol
LogP1.74
Rot. Bonds3

About ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate

ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate (PubChem CID 114771965) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-4-methoxycyclopentane-1-carboxylate
PubChem CID114771965
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Nameethyl 3-bromo-4-methoxycyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(Br)C(OC)C1
InChIInChI=1S/C9H15BrO3/c1-3-13-9(11)6-4-7(10)8(5-6)12-2/h6-8H,3-5H2,1-2H3
InChIKeyAITBOKXUFPSRBD-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-bromo-4-methoxycyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate (CID 114771965) is ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate is CCOC(=O)C1CC(Br)C(OC)C1.
What is the InChIKey of ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate?
The InChIKey is AITBOKXUFPSRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-3-13-9(11)6-4-7(10)8(5-6)12-2/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate?
ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate has a molecular weight of 251.12 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate is sourced from PubChem (CID 114771965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).