1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one

C13H22ClNO2 — CID 102786570

IUPAC1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCC1CCN(C(=O)CCC2CCCO2)C1CCl
InChIInChI=1S/C13H22ClNO2/c1-10-6-7-15(12(10)9-14)13(16)5-4-11-3-2-8-17-11/h10-12H,2-9H2,1H3
InChIKeyZTDDVGKNQFVKGS-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.42
Rot. Bonds4

About 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one

1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one (PubChem CID 102786570) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
PubChem CID102786570
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCC1CCN(C(=O)CCC2CCCO2)C1CCl
InChIInChI=1S/C13H22ClNO2/c1-10-6-7-15(12(10)9-14)13(16)5-4-11-3-2-8-17-11/h10-12H,2-9H2,1H3
InChIKeyZTDDVGKNQFVKGS-UHFFFAOYSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 52.42
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-(aminomethyl)-3-methylpiperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65160742
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 103900586
1-[2-(2-chloroethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159753
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-(oxan-2-yl)propan-1-one
CID 81211564
1-(3-chloro-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 102961397
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]dodecan-1-one
CID 102787238
2-(chloromethyl)-3-methyl-1-(oxolan-2-ylmethyl)pyrrolidine
CID 102784519
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
(2S)-1-[3-(oxolan-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136843
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159910
1-[4-(chloromethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951405
1-(3-hydroxyazetidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 63106049

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one (CID 102786570) is 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one is CC1CCN(C(=O)CCC2CCCO2)C1CCl.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The InChIKey is ZTDDVGKNQFVKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO2/c1-10-6-7-15(12(10)9-14)13(16)5-4-11-3-2-8-17-11/h10-12H,2-9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one?
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one has a molecular weight of 259.78 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 102786570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).