1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone

C12H20ClNO2 — CID 103558180

IUPAC1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone
SMILESCOC1(CC(=O)N2CCCC2CCl)CCC1
InChIInChI=1S/C12H20ClNO2/c1-16-12(5-3-6-12)8-11(15)14-7-2-4-10(14)9-13/h10H,2-9H2,1H3
InChIKeyJQKFDHTUEIYTQF-UHFFFAOYSA-N
MW245.75 g/mol
LogP2.18
Rot. Bonds4

About 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone

1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone (PubChem CID 103558180) has the molecular formula C12H20ClNO2 and a molecular weight of 245.75 g/mol. Its IUPAC name is 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone.

Molecular Properties

Compound Name1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone
PubChem CID103558180
Molecular FormulaC12H20ClNO2
Molecular Weight245.75 g/mol
Exact Mass245.12
IUPAC Name1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone
SMILESCOC1(CC(=O)N2CCCC2CCl)CCC1
InChIInChI=1S/C12H20ClNO2/c1-16-12(5-3-6-12)8-11(15)14-7-2-4-10(14)9-13/h10H,2-9H2,1H3
InChIKeyJQKFDHTUEIYTQF-UHFFFAOYSA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 52.18
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

1-[2-(chloromethyl)pyrrolidin-1-yl]propan-1-one
CID 63394674
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-2-(1-methoxycyclobutyl)ethanone
CID 103557410
2-[1-[2-(1-methoxycyclobutyl)acetyl]piperidin-2-yl]cyclopentan-1-one
CID 103556715
1-(3-aminopyrrolidin-1-yl)-2-(1-methoxycyclobutyl)ethanone
CID 103557253
N'-hydroxy-1-[2-(1-methoxycyclobutyl)acetyl]piperidine-4-carboximidamide
CID 103557944
[2-(chloromethyl)pyrrolidin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107003183
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
1-[2-(chloromethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63395100
1-[2-(chloromethyl)azepan-1-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103166924
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(1-methylcyclopropyl)ethanone
CID 143121486
2-(1-aminocyclopentyl)-1-(2-ethylpyrrolidin-1-yl)ethanone
CID 64678965
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone?
The IUPAC name of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone (CID 103558180) is 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone.
What is the SMILES notation for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone?
The canonical SMILES for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone is COC1(CC(=O)N2CCCC2CCl)CCC1.
What is the InChIKey of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone?
The InChIKey is JQKFDHTUEIYTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNO2/c1-16-12(5-3-6-12)8-11(15)14-7-2-4-10(14)9-13/h10H,2-9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone?
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone has a molecular weight of 245.75 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(1-methoxycyclobutyl)ethanone is sourced from PubChem (CID 103558180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).