[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone

C13H22ClNO2 — CID 55185740

IUPAC[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1CCCC1CCCCl
InChIInChI=1S/C13H22ClNO2/c14-8-3-5-11-6-4-9-15(11)13(16)12-7-1-2-10-17-12/h11-12H,1-10H2
InChIKeyCXMVOHWRMSQPJP-UHFFFAOYSA-N
MW259.78 g/mol
LogP2.57
Rot. Bonds4

About [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone

[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone (PubChem CID 55185740) has the molecular formula C13H22ClNO2 and a molecular weight of 259.78 g/mol. Its IUPAC name is [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
PubChem CID55185740
Molecular FormulaC13H22ClNO2
Molecular Weight259.78 g/mol
Exact Mass259.13
IUPAC Name[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1CCCC1CCCCl
InChIInChI=1S/C13H22ClNO2/c14-8-3-5-11-6-4-9-15(11)13(16)12-7-1-2-10-17-12/h11-12H,1-10H2
InChIKeyCXMVOHWRMSQPJP-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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-(2-bromoethyl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 80665862
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 79030400
[2-(hydroxymethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 61410730
3-[1-(oxolane-2-carbonyl)piperidin-2-yl]propanoic acid
CID 62217275
2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 104855615
[2-(methylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 119261277
[2-(methylaminomethyl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 104856232
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylcyclopropyl)methanone
CID 63396360
2-(3-chloropropyl)piperidine-1-carboxylic acid
CID 68868477
[2-(3-chloropropyl)pyrrolidin-1-yl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 104622730
1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 142318628
[3-(2-chloroethyl)piperidin-1-yl]-(oxan-2-yl)methanone
CID 63395711

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The IUPAC name of [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone (CID 55185740) is [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone.
What is the SMILES notation for [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone is O=C(C1CCCCO1)N1CCCC1CCCCl.
What is the InChIKey of [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
The InChIKey is CXMVOHWRMSQPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO2/c14-8-3-5-11-6-4-9-15(11)13(16)12-7-1-2-10-17-12/h11-12H,1-10H2.
What are the key properties of [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone?
[2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone has a molecular weight of 259.78 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloropropyl)pyrrolidin-1-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 55185740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).