(2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine

C7H13Cl2N — CID 10997656

IUPAC(2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine
SMILESCN1[C@H](CCl)CC[C@@H]1CCl
InChIInChI=1S/C7H13Cl2N/c1-10-6(4-8)2-3-7(10)5-9/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyVEWFTIYGIGHENL-KNVOCYPGSA-N
MW182.09 g/mol
LogP1.93
Rot. Bonds2

About (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine

(2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine (PubChem CID 10997656) has the molecular formula C7H13Cl2N and a molecular weight of 182.09 g/mol. Its IUPAC name is (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine.

Molecular Properties

Compound Name(2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine
PubChem CID10997656
Molecular FormulaC7H13Cl2N
Molecular Weight182.09 g/mol
Exact Mass181.04
IUPAC Name(2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine
SMILESCN1[C@H](CCl)CC[C@@H]1CCl
InChIInChI=1S/C7H13Cl2N/c1-10-6(4-8)2-3-7(10)5-9/h6-7H,2-5H2,1H3/t6-,7+
InChIKeyVEWFTIYGIGHENL-KNVOCYPGSA-N
XLogP1.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methanol
CID 59117705
2-(chloromethyl)-1-methylpiperidine;hydrochloride
CID 12644392
2,7-diethyl-1-methylazepane
CID 146499185
2-(chloromethyl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrrolidine
CID 127009301
3-(chloromethyl)-2,5-dimethyl-3,4-dihydropyrazole
CID 89160444
1-(2-chloroethyl)-2-(chloromethyl)pyrrolidine;hydrochloride
CID 21144551
2-(chloromethyl)-1-pentan-2-ylpyrrolidine
CID 107887378
2-(chloromethyl)-1-(2-methoxyethyl)piperidine
CID 63386615
5-ethyl-1-methylpyrrolidin-2-ol
CID 178147452
[(5R)-1,5-dimethylpyrrolidin-2-yl]methanol
CID 90247444
5-methyl-5-azabicyclo[2.1.0]pentane
CID 102031260
(2S)-2-(chloromethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146362261

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine?
The IUPAC name of (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine (CID 10997656) is (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine.
What is the SMILES notation for (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine?
The canonical SMILES for (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine is CN1[C@H](CCl)CC[C@@H]1CCl.
What is the InChIKey of (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine?
The InChIKey is VEWFTIYGIGHENL-KNVOCYPGSA-N. The full InChI is InChI=1S/C7H13Cl2N/c1-10-6(4-8)2-3-7(10)5-9/h6-7H,2-5H2,1H3/t6-,7+.
What are the key properties of (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine?
(2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine has a molecular weight of 182.09 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-bis(chloromethyl)-1-methylpyrrolidine is sourced from PubChem (CID 10997656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).