benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate

C17H22BrNO2 — CID 71650616

IUPACbenzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CCC(CBr)C2)C1
InChIInChI=1S/C17H22BrNO2/c18-11-15-6-7-17(10-15)8-9-19(13-17)16(20)21-12-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyNCNRXLXAWBMXSQ-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.21
Rot. Bonds3

About benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate

benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate (PubChem CID 71650616) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
PubChem CID71650616
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Namebenzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CCC(CBr)C2)C1
InChIInChI=1S/C17H22BrNO2/c18-11-15-6-7-17(10-15)8-9-19(13-17)16(20)21-12-14-4-2-1-3-5-14/h1-5,15H,6-13H2
InChIKeyNCNRXLXAWBMXSQ-UHFFFAOYSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(hydroxymethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 135393412
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
2-(2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decan-8-yl)acetic acid
CID 71649736
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 8-[(2S)-2-aminopropanoyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 97175447
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 97297451

Frequently Asked Questions

What is the IUPAC name of benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate?
The IUPAC name of benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate (CID 71650616) is benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate.
What is the SMILES notation for benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate?
The canonical SMILES for benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate is O=C(OCc1ccccc1)N1CCC2(CCC(CBr)C2)C1.
What is the InChIKey of benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate?
The InChIKey is NCNRXLXAWBMXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c18-11-15-6-7-17(10-15)8-9-19(13-17)16(20)21-12-14-4-2-1-3-5-14/h1-5,15H,6-13H2.
What are the key properties of benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate?
benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate has a molecular weight of 352.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-(bromomethyl)-2-azaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 71650616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).