ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate

C12H21BrO3 — CID 114772188

IUPACethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(Br)C(OC(C)(C)C)C1
InChIInChI=1S/C12H21BrO3/c1-5-15-11(14)8-6-9(13)10(7-8)16-12(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyIJAFRRLKWSZJEE-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.91
Rot. Bonds3

About ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate

ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate (PubChem CID 114772188) has the molecular formula C12H21BrO3 and a molecular weight of 293.20 g/mol. Its IUPAC name is ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
PubChem CID114772188
Molecular FormulaC12H21BrO3
Molecular Weight293.20 g/mol
Exact Mass292.07
IUPAC Nameethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(Br)C(OC(C)(C)C)C1
InChIInChI=1S/C12H21BrO3/c1-5-15-11(14)8-6-9(13)10(7-8)16-12(2,3)4/h8-10H,5-7H2,1-4H3
InChIKeyIJAFRRLKWSZJEE-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate
CID 114771965
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292
cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
CID 170581018
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
ethyl 8-aminobicyclo[3.2.1]octane-3-carboxylate
CID 69301071
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate (CID 114772188) is ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate is CCOC(=O)C1CC(Br)C(OC(C)(C)C)C1.
What is the InChIKey of ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
The InChIKey is IJAFRRLKWSZJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO3/c1-5-15-11(14)8-6-9(13)10(7-8)16-12(2,3)4/h8-10H,5-7H2,1-4H3.
What are the key properties of ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate?
ethyl 3-bromo-4-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate has a molecular weight of 293.20 g/mol, XLogP of 2.91, 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-[(2-methylpropan-2-yl)oxy]cyclopentane-1-carboxylate is sourced from PubChem (CID 114772188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).