1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one

C13H24ClNO — CID 63395936

IUPAC1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC1CCCCl
InChIInChI=1S/C13H24ClNO/c1-2-3-4-9-13(16)15-11-6-8-12(15)7-5-10-14/h12H,2-11H2,1H3
InChIKeyVXJZIUKRQXVPPH-UHFFFAOYSA-N
MW245.79 g/mol
LogP3.58
Rot. Bonds7

About 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one

1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one (PubChem CID 63395936) has the molecular formula C13H24ClNO and a molecular weight of 245.79 g/mol. Its IUPAC name is 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
PubChem CID63395936
Molecular FormulaC13H24ClNO
Molecular Weight245.79 g/mol
Exact Mass245.15
IUPAC Name1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
SMILESCCCCCC(=O)N1CCCC1CCCCl
InChIInChI=1S/C13H24ClNO/c1-2-3-4-9-13(16)15-11-6-8-12(15)7-5-10-14/h12H,2-11H2,1H3
InChIKeyVXJZIUKRQXVPPH-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
4-chloro-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 3613562
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 63395853
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one?
The IUPAC name of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one (CID 63395936) is 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one.
What is the SMILES notation for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one?
The canonical SMILES for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one is CCCCCC(=O)N1CCCC1CCCCl.
What is the InChIKey of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one?
The InChIKey is VXJZIUKRQXVPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO/c1-2-3-4-9-13(16)15-11-6-8-12(15)7-5-10-14/h12H,2-11H2,1H3.
What are the key properties of 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one?
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one has a molecular weight of 245.79 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one is sourced from PubChem (CID 63395936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).