ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate

C16H19BrO4 — CID 69113284

IUPACethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)Oc1ccc(CBr)cc1O2
InChIInChI=1S/C16H19BrO4/c1-2-19-15(18)12-5-7-16(8-6-12)20-13-4-3-11(10-17)9-14(13)21-16/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyMCCPKIXDJHPNMJ-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.80
Rot. Bonds3

About ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate

ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate (PubChem CID 69113284) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate
PubChem CID69113284
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Nameethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)Oc1ccc(CBr)cc1O2
InChIInChI=1S/C16H19BrO4/c1-2-19-15(18)12-5-7-16(8-6-12)20-13-4-3-11(10-17)9-14(13)21-16/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyMCCPKIXDJHPNMJ-UHFFFAOYSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
ethyl 1-[3-(bromomethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 142526639
diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706166
ethyl 2-oxo-2-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetate
CID 117468926
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970
ethyl 5-(2-bromoethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 14796812
ethyl 4-oxo-7-phenylspiro[3H-chromene-2,4'-cyclohexane]-1'-carboxylate
CID 59898622
ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate
CID 142495341
ethyl 4-(chlorosulfinylmethyl)-4-fluorocyclohexane-1-carboxylate
CID 165452802
ethyl 4-methyl-5-oxospiro[3H-1,4-benzoxazepine-2,4'-cyclohexane]-1'-carboxylate
CID 92592951
ethyl (3S)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-carboxylate
CID 6983177

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate (CID 69113284) is ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate is CCOC(=O)C1CCC2(CC1)Oc1ccc(CBr)cc1O2.
What is the InChIKey of ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate?
The InChIKey is MCCPKIXDJHPNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-2-19-15(18)12-5-7-16(8-6-12)20-13-4-3-11(10-17)9-14(13)21-16/h3-4,9,12H,2,5-8,10H2,1H3.
What are the key properties of ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate?
ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate has a molecular weight of 355.23 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(bromomethyl)spiro[1,3-benzodioxole-2,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 69113284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).