[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

C14H16ClNO3 — CID 55187995

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCCC1CCl
InChIInChI=1S/C14H16ClNO3/c15-9-10-3-2-6-16(10)14(17)11-4-1-5-12-13(11)19-8-7-18-12/h1,4-5,10H,2-3,6-9H2
InChIKeyWIAWRGQCNZYMFU-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.30
Rot. Bonds2

About [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone

[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (PubChem CID 55187995) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
PubChem CID55187995
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
SMILESO=C(c1cccc2c1OCCO2)N1CCCC1CCl
InChIInChI=1S/C14H16ClNO3/c15-9-10-3-2-6-16(10)14(17)11-4-1-5-12-13(11)19-8-7-18-12/h1,4-5,10H,2-3,6-9H2
InChIKeyWIAWRGQCNZYMFU-UHFFFAOYSA-N
XLogP2.30
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61408827
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80675959
[2-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 63755916
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95606100
2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603400
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
[(2R)-2-(aminomethyl)piperidin-1-yl]-(1,3-benzodioxol-4-yl)methanone
CID 124573517
1,3-benzodioxol-4-yl-[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 95335478
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80503914
[2-(chloromethyl)-5-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 81213695

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone (CID 55187995) is [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is O=C(c1cccc2c1OCCO2)N1CCCC1CCl.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
The InChIKey is WIAWRGQCNZYMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-9-10-3-2-6-16(10)14(17)11-4-1-5-12-13(11)19-8-7-18-12/h1,4-5,10H,2-3,6-9H2.
What are the key properties of [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone has a molecular weight of 281.74 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone is sourced from PubChem (CID 55187995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).