1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone

C13H15BrClNO2 — CID 80678728

IUPAC1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CCCC1CBr
InChIInChI=1S/C13H15BrClNO2/c14-8-11-4-2-6-16(11)13(17)9-18-12-5-1-3-10(15)7-12/h1,3,5,7,11H,2,4,6,8-9H2
InChIKeyREHRMEKXZOSNNC-UHFFFAOYSA-N
MW332.62 g/mol
LogP3.10
Rot. Bonds4

About 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone (PubChem CID 80678728) has the molecular formula C13H15BrClNO2 and a molecular weight of 332.62 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
PubChem CID80678728
Molecular FormulaC13H15BrClNO2
Molecular Weight332.62 g/mol
Exact Mass331.00
IUPAC Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone
SMILESO=C(COc1cccc(Cl)c1)N1CCCC1CBr
InChIInChI=1S/C13H15BrClNO2/c14-8-11-4-2-6-16(11)13(17)9-18-12-5-1-3-10(15)7-12/h1,3,5,7,11H,2,4,6,8-9H2
InChIKeyREHRMEKXZOSNNC-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.62
LogP ≤ 53.10
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

1-[2-(bromomethyl)azepan-1-yl]-2-(3-chlorophenoxy)ethanone
CID 116639330
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
2-(3-chlorophenoxy)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 35604202
1-[2-(bromomethyl)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678341
1-[3-(2-bromoethyl)piperidin-1-yl]-2-(3-chlorophenoxy)ethanone
CID 80669972
2-(3-fluorophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260737
2-(3-aminophenoxy)-1-(2-ethylpyrrolidin-1-yl)ethanone
CID 61103114
(2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91445322
2-(3-chlorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62535582
N-[2-(3-chlorophenoxy)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427995

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone (CID 80678728) is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The canonical SMILES for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone is O=C(COc1cccc(Cl)c1)N1CCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone?
The InChIKey is REHRMEKXZOSNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO2/c14-8-11-4-2-6-16(11)13(17)9-18-12-5-1-3-10(15)7-12/h1,3,5,7,11H,2,4,6,8-9H2.
What are the key properties of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone?
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone has a molecular weight of 332.62 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(3-chlorophenoxy)ethanone is sourced from PubChem (CID 80678728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).