methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate

C11H18ClNO2 — CID 168990878

IUPACmethyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)C1(CCCCl)CC2(CC2)CN1
InChIInChI=1S/C11H18ClNO2/c1-15-9(14)11(3-2-6-12)7-10(4-5-10)8-13-11/h13H,2-8H2,1H3
InChIKeyHNMUQTMYQLUHNK-UHFFFAOYSA-N
MW231.72 g/mol
LogP1.69
Rot. Bonds4

About methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate

methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate (PubChem CID 168990878) has the molecular formula C11H18ClNO2 and a molecular weight of 231.72 g/mol. Its IUPAC name is methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
PubChem CID168990878
Molecular FormulaC11H18ClNO2
Molecular Weight231.72 g/mol
Exact Mass231.10
IUPAC Namemethyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate
SMILESCOC(=O)C1(CCCCl)CC2(CC2)CN1
InChIInChI=1S/C11H18ClNO2/c1-15-9(14)11(3-2-6-12)7-10(4-5-10)8-13-11/h13H,2-8H2,1H3
InChIKeyHNMUQTMYQLUHNK-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.72
LogP ≤ 51.69
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 (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
CID 170992175
methyl 5-(3-chloropropyl)-4-azaspiro[2.4]heptane-5-carboxylate;hydrochloride
CID 170166743
methyl (2R,4S)-2-(3-chloropropyl)-4-fluoropyrrolidine-2-carboxylate
CID 165124295
methyl 4,4-difluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
CID 165123703
methyl 2-(3-chloropropyl)-4-(difluoromethylidene)pyrrolidine-2-carboxylate
CID 166095886
methyl (1S,5S)-3-(3-chloropropyl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 167494800
methyl 2-hexylpyrrolidine-2-carboxylate
CID 123305776
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
bis[2-(3-chloropropyl)pyrrolidin-2-yl] oxalate
CID 174577819
methyl 2-(3-oxopropyl)pyrrolidine-2-carboxylate
CID 88978022
methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
CID 115013730
methyl 1-(3-chloropropylsulfonylamino)cyclohexane-1-carboxylate
CID 107858831

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate?
The IUPAC name of methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate (CID 168990878) is methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate.
What is the SMILES notation for methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate?
The canonical SMILES for methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate is COC(=O)C1(CCCCl)CC2(CC2)CN1.
What is the InChIKey of methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate?
The InChIKey is HNMUQTMYQLUHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNO2/c1-15-9(14)11(3-2-6-12)7-10(4-5-10)8-13-11/h13H,2-8H2,1H3.
What are the key properties of methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate?
methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate has a molecular weight of 231.72 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chloropropyl)-5-azaspiro[2.4]heptane-6-carboxylate is sourced from PubChem (CID 168990878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).