2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone

C7H12ClNO2 — CID 66564435

IUPAC2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
SMILESCOC1CCN(C(=O)CCl)C1
InChIInChI=1S/C7H12ClNO2/c1-11-6-2-3-9(5-6)7(10)4-8/h6H,2-5H2,1H3
InChIKeyQXNSGDXTYRKLDM-UHFFFAOYSA-N
MW177.63 g/mol
LogP0.47
Rot. Bonds2

About 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone

2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone (PubChem CID 66564435) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
PubChem CID66564435
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
SMILESCOC1CCN(C(=O)CCl)C1
InChIInChI=1S/C7H12ClNO2/c1-11-6-2-3-9(5-6)7(10)4-8/h6H,2-5H2,1H3
InChIKeyQXNSGDXTYRKLDM-UHFFFAOYSA-N
XLogP0.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.47
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

2-amino-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564445
1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione
CID 103533267
1-(3-methoxypyrrolidin-1-yl)-2-(methylamino)ethanone
CID 83628524
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
5-hydroxy-1-(3-methoxypyrrolidin-1-yl)pentan-1-one
CID 19039692
4-hydroxy-1-(3-methoxypyrrolidin-1-yl)pentan-1-one
CID 103540685
2-(2-methoxyethylamino)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103532856
2-(cyclopropylmethylamino)-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;hydrochloride
CID 119791443
4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 103531279
6-amino-1-(3-methoxypyrrolidin-1-yl)hexan-1-one
CID 103532834
4-amino-3-methoxy-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103532964
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone (CID 66564435) is 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone is COC1CCN(C(=O)CCl)C1.
What is the InChIKey of 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone?
The InChIKey is QXNSGDXTYRKLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-11-6-2-3-9(5-6)7(10)4-8/h6H,2-5H2,1H3.
What are the key properties of 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone?
2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone has a molecular weight of 177.63 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone is sourced from PubChem (CID 66564435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).