methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate

C7H9Cl2NO2 — CID 125425914

IUPACmethyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@]12CC2(Cl)Cl
InChIInChI=1S/C7H9Cl2NO2/c1-12-5(11)4-6(3-10-4)2-7(6,8)9/h4,10H,2-3H2,1H3/t4-,6+/m0/s1
InChIKeyOTZWPQBIEGJLER-UJURSFKZSA-N
MW210.06 g/mol
LogP0.70
Rot. Bonds1

About methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate

methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate (PubChem CID 125425914) has the molecular formula C7H9Cl2NO2 and a molecular weight of 210.06 g/mol. Its IUPAC name is methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate
PubChem CID125425914
Molecular FormulaC7H9Cl2NO2
Molecular Weight210.06 g/mol
Exact Mass209.00
IUPAC Namemethyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate
SMILESCOC(=O)[C@@H]1NC[C@]12CC2(Cl)Cl
InChIInChI=1S/C7H9Cl2NO2/c1-12-5(11)4-6(3-10-4)2-7(6,8)9/h4,10H,2-3H2,1H3/t4-,6+/m0/s1
InChIKeyOTZWPQBIEGJLER-UJURSFKZSA-N
XLogP0.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.06
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-7-methyl-2-azaspiro[3.5]nonane-3-carboxylate
CID 125425441
methyl (3R,4S)-6,6-difluoro-2-azaspiro[3.5]nonane-3-carboxylate
CID 125425406
methyl (3R)-7-methoxy-2-azaspiro[3.5]nonane-3-carboxylate
CID 125426547
methyl 7-oxa-2-azaspiro[3.5]nonane-3-carboxylate;hydrochloride
CID 126791141
methyl 3,3-dimethylpyrrolidine-2-carboxylate
CID 75088961
methyl (3R,4R,7S)-7-methyl-6-oxa-2-azaspiro[3.4]octane-3-carboxylate
CID 125426250
methyl (1'R,2R,3R,5'S)-spiro[azetidine-3,2'-bicyclo[3.1.0]hexane]-2-carboxylate
CID 125425350
methyl (3R,4R,5R)-5-methyl-6-oxa-2-azaspiro[3.4]octane-3-carboxylate
CID 125426381
methyl (2S)-aziridine-2-carboxylate
CID 10329257
1-chloro-2,3-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621458
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
methyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 12896709

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate?
The IUPAC name of methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate (CID 125425914) is methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate.
What is the SMILES notation for methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate?
The canonical SMILES for methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate is COC(=O)[C@@H]1NC[C@]12CC2(Cl)Cl.
What is the InChIKey of methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate?
The InChIKey is OTZWPQBIEGJLER-UJURSFKZSA-N. The full InChI is InChI=1S/C7H9Cl2NO2/c1-12-5(11)4-6(3-10-4)2-7(6,8)9/h4,10H,2-3H2,1H3/t4-,6+/m0/s1.
What are the key properties of methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate?
methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate has a molecular weight of 210.06 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-2,2-dichloro-5-azaspiro[2.3]hexane-6-carboxylate is sourced from PubChem (CID 125425914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).