benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate

C15H18ClNO2 — CID 130138285

IUPACbenzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC2CCl)C1
InChIInChI=1S/C15H18ClNO2/c16-9-13-8-15(13)6-7-17(11-15)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyICPMUOZKLAQXOD-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.27
Rot. Bonds3

About benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate

benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 130138285) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID130138285
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Namebenzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2(CC2CCl)C1
InChIInChI=1S/C15H18ClNO2/c16-9-13-8-15(13)6-7-17(11-15)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2
InChIKeyICPMUOZKLAQXOD-UHFFFAOYSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.27
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 (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl (2R,3S)-2-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294909
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 97297451
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl (4S)-4-amino-2-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170907398
(2R)-6-phenylmethoxycarbonyl-6-azaspiro[2.5]octane-2-carboxylate
CID 86307203
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate (CID 130138285) is benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate is O=C(OCc1ccccc1)N1CCC2(CC2CCl)C1.
What is the InChIKey of benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is ICPMUOZKLAQXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c16-9-13-8-15(13)6-7-17(11-15)14(18)19-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2.
What are the key properties of benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate?
benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 279.77 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(chloromethyl)-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 130138285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).