1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone

C13H22ClNO — CID 114801292

IUPAC1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1CCC(CCCl)C1
InChIInChI=1S/C13H22ClNO/c14-7-5-12-6-8-15(10-12)13(16)9-11-3-1-2-4-11/h11-12H,1-10H2
InChIKeyZDGYSKTWFCLSAI-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.04
Rot. Bonds4

About 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone

1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone (PubChem CID 114801292) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
PubChem CID114801292
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1CCC(CCCl)C1
InChIInChI=1S/C13H22ClNO/c14-7-5-12-6-8-15(10-12)13(16)9-11-3-1-2-4-11/h11-12H,1-10H2
InChIKeyZDGYSKTWFCLSAI-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.04
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

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 119260296
2-cyclohexyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372498
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279
1-[3-(2-chloroethyl)pyrrolidin-1-yl]ethanone
CID 114801099
1-(3-chloro-4-methylpiperidin-1-yl)-2-cyclopentylethanone
CID 102961260
2-(2-bicyclo[2.2.1]heptanyl)-1-[3-(2-chloroethyl)piperidin-1-yl]ethanone
CID 63395977
1-[3-(2-chloroethyl)pyrrolidin-1-yl]dodecan-1-one
CID 114801182
2-cyclobutyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 103745565
1-[3-(2-chloroethyl)piperidin-1-yl]-2-ethoxyethanone
CID 63396138
2-cyclopentyl-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 100698504
[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone
CID 63395841
3-[1-(2-cyclohexylacetyl)piperidin-4-yl]propanoic acid
CID 62217126

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone (CID 114801292) is 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)N1CCC(CCCl)C1.
What is the InChIKey of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone?
The InChIKey is ZDGYSKTWFCLSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO/c14-7-5-12-6-8-15(10-12)13(16)9-11-3-1-2-4-11/h11-12H,1-10H2.
What are the key properties of 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone?
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone has a molecular weight of 243.78 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 114801292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).