ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate

C19H26ClNO3 — CID 166154206

IUPACethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(O[C@H]2CN(CC)CCC23CC3)cc1CCl
InChIInChI=1S/C19H26ClNO3/c1-3-21-10-9-19(7-8-19)17(13-21)24-15-5-6-16(14(11-15)12-20)18(22)23-4-2/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyCAUDHCXPMKVSAS-KRWDZBQOSA-N
MW351.87 g/mol
LogP3.86
Rot. Bonds6

About ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate

ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate (PubChem CID 166154206) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate
PubChem CID166154206
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Nameethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(O[C@H]2CN(CC)CCC23CC3)cc1CCl
InChIInChI=1S/C19H26ClNO3/c1-3-21-10-9-19(7-8-19)17(13-21)24-15-5-6-16(14(11-15)12-20)18(22)23-4-2/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyCAUDHCXPMKVSAS-KRWDZBQOSA-N
XLogP3.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.86
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

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CID 156792010
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ethyl 2-(chloromethyl)-4-[3-[ethyl-[(4-methoxycyclohexyl)methyl]amino]pentan-2-yloxy]benzoate
CID 156792009
ethyl 2-amino-5-cyclohexyloxybenzoate
CID 61312279
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CID 167970435
ethyl 2-(bromomethyl)-4-methoxybenzoate
CID 10333471
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
1-O-amino 4-O-ethyl 2-ethylbenzene-1,4-dicarboxylate
CID 174633314
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
ethyl 6-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55354003
ethyl 1-ethyl-4-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 11132010
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate?
The IUPAC name of ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate (CID 166154206) is ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate is CCOC(=O)c1ccc(O[C@H]2CN(CC)CCC23CC3)cc1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate?
The InChIKey is CAUDHCXPMKVSAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-3-21-10-9-19(7-8-19)17(13-21)24-15-5-6-16(14(11-15)12-20)18(22)23-4-2/h5-6,11,17H,3-4,7-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate?
ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate has a molecular weight of 351.87 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-4-[[(8R)-6-ethyl-6-azaspiro[2.5]octan-8-yl]oxy]benzoate is sourced from PubChem (CID 166154206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).