[3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone

C15H19IN2O2 — CID 91126412

IUPAC[3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC(Oc2ccccc2I)C1
InChIInChI=1S/C15H19IN2O2/c16-13-5-1-2-6-14(13)20-12-7-10-18(11-12)15(19)17-8-3-4-9-17/h1-2,5-6,12H,3-4,7-11H2
InChIKeyNKBWXPGEWSXPOU-UHFFFAOYSA-N
MW386.23 g/mol
LogP2.96
Rot. Bonds2

About [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone

[3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 91126412) has the molecular formula C15H19IN2O2 and a molecular weight of 386.23 g/mol. Its IUPAC name is [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
PubChem CID91126412
Molecular FormulaC15H19IN2O2
Molecular Weight386.23 g/mol
Exact Mass386.05
IUPAC Name[3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)N1CCC(Oc2ccccc2I)C1
InChIInChI=1S/C15H19IN2O2/c16-13-5-1-2-6-14(13)20-12-7-10-18(11-12)15(19)17-8-3-4-9-17/h1-2,5-6,12H,3-4,7-11H2
InChIKeyNKBWXPGEWSXPOU-UHFFFAOYSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[4-(2-iodophenoxy)piperidin-1-yl]butan-1-one
CID 119814869
3-amino-1-[4-(2-iodophenoxy)piperidin-1-yl]butan-1-one;hydrochloride
CID 119814868
[3-[2-ethyl-4-(methoxymethyl)phenoxy]pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone
CID 91137906
(2S)-2-amino-1-[(3S)-3-(2-chlorophenoxy)pyrrolidin-1-yl]propan-1-one
CID 124593505
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
N-(cyclopropylmethyl)-4-(2-iodophenoxy)-N'-methylpiperidine-1-carboximidamide
CID 109454398
2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 146095016
N,N'-diethyl-4-(2-iodophenoxy)piperidine-1-carboximidamide;hydroiodide
CID 109454427
(2-iodophenyl)-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639097
(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one
CID 97261184
[(3R)-3-(2-fluorophenoxy)pyrrolidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 156785746
3-amino-1-[3-(2-chlorophenoxy)piperidin-1-yl]butan-1-one
CID 120873460

Frequently Asked Questions

What is the IUPAC name of [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone (CID 91126412) is [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCC(Oc2ccccc2I)C1.
What is the InChIKey of [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NKBWXPGEWSXPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O2/c16-13-5-1-2-6-14(13)20-12-7-10-18(11-12)15(19)17-8-3-4-9-17/h1-2,5-6,12H,3-4,7-11H2.
What are the key properties of [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone?
[3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 386.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-iodophenoxy)pyrrolidin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 91126412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).