[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone

C14H17NO3 — CID 146098594

IUPAC[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCC2CO2)cc1)N1CCCC1
InChIInChI=1S/C14H17NO3/c16-14(15-7-1-2-8-15)11-3-5-12(6-4-11)17-9-13-10-18-13/h3-6,13H,1-2,7-10H2
InChIKeyDWKCRKBXUTZZNF-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.70
Rot. Bonds4

About [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone

[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 146098594) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID146098594
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCC2CO2)cc1)N1CCCC1
InChIInChI=1S/C14H17NO3/c16-14(15-7-1-2-8-15)11-3-5-12(6-4-11)17-9-13-10-18-13/h3-6,13H,1-2,7-10H2
InChIKeyDWKCRKBXUTZZNF-UHFFFAOYSA-N
XLogP1.70
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
4-[[(2R)-oxolan-2-yl]methoxy]-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 41412055
(3S)-1-[4-(oxolan-2-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113571
bis[4-(oxiran-2-ylmethoxy)phenyl] benzene-1,4-dicarboxylate
CID 101169143
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[4-(oxolan-2-ylmethoxy)anilino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821595
cyclohexyl-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 53150344
[(3R)-3-aminopyrrolidin-1-yl]-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124699629
[4-[[1-(4-fluorobenzoyl)pyrrolidin-2-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 50846223
cyclopentyl-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 50846638
[6-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(oxiran-2-ylmethoxy)benzoate
CID 59318800
[4-[[1-(2-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150391

Frequently Asked Questions

What is the IUPAC name of [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone (CID 146098594) is [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(OCC2CO2)cc1)N1CCCC1.
What is the InChIKey of [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DWKCRKBXUTZZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(15-7-1-2-8-15)11-3-5-12(6-4-11)17-9-13-10-18-13/h3-6,13H,1-2,7-10H2.
What are the key properties of [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone?
[4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 247.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxiran-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 146098594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).