3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone

C12H18ClNO — CID 164655881

IUPAC3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CC2CC2C1)N1CCC[C@H]1CCl
InChIInChI=1S/C12H18ClNO/c13-7-11-2-1-3-14(11)12(15)10-5-8-4-9(8)6-10/h8-11H,1-7H2/t8?,9?,10?,11-/m0/s1
InChIKeyMZNOWNOESLYREE-QUBJWBRDSA-N
MW227.73 g/mol
LogP2.26
Rot. Bonds2

About 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone

3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone (PubChem CID 164655881) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone
PubChem CID164655881
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CC2CC2C1)N1CCC[C@H]1CCl
InChIInChI=1S/C12H18ClNO/c13-7-11-2-1-3-14(11)12(15)10-5-8-4-9(8)6-10/h8-11H,1-7H2/t8?,9?,10?,11-/m0/s1
InChIKeyMZNOWNOESLYREE-QUBJWBRDSA-N
XLogP2.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 52.26
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

[2-(chloromethyl)piperidin-1-yl]-cyclohexylmethanone
CID 63395604
3-bicyclo[3.1.0]hexanyl-(2-propylpiperidin-1-yl)methanone
CID 83056790
1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674
[2-(chloromethyl)azepan-1-yl]-(thiolan-3-yl)methanone
CID 116639039
[2-(chloromethyl)pyrrolidin-1-yl]-(thian-2-yl)methanone
CID 80595569
[2-(chloromethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107003183
cyclopentyl-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030199
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
[2-(chloromethyl)pyrrolidin-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81327806
4-(2-ethylpyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63782284
2-[1-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperidin-2-yl]acetamide;hydrochloride
CID 120993476
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 63396360

Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone (CID 164655881) is 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone is O=C(C1CC2CC2C1)N1CCC[C@H]1CCl.
What is the InChIKey of 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is MZNOWNOESLYREE-QUBJWBRDSA-N. The full InChI is InChI=1S/C12H18ClNO/c13-7-11-2-1-3-14(11)12(15)10-5-8-4-9(8)6-10/h8-11H,1-7H2/t8?,9?,10?,11-/m0/s1.
What are the key properties of 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone?
3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 227.73 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[3.1.0]hexanyl-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 164655881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).