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

C14H18BrNO2 — CID 80667787

IUPAC1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC(CBr)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-18-13-4-2-3-11(7-13)8-14(17)16-6-5-12(9-15)10-16/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeySREXLXRCVKEAKL-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.48
Rot. Bonds4

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

1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 80667787) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID80667787
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCC(CBr)C2)c1
InChIInChI=1S/C14H18BrNO2/c1-18-13-4-2-3-11(7-13)8-14(17)16-6-5-12(9-15)10-16/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeySREXLXRCVKEAKL-UHFFFAOYSA-N
XLogP2.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.48
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-(3-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119538365
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 119464795
1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 62371471
1-[(3R,5S)-3,5-diaminopiperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 118550657
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone;hydrochloride
CID 120727726
3-[(3S)-1-[2-(3-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124688981
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
1-[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(3-methoxyphenyl)ethanone
CID 133140414
N'-hydroxy-1-[2-(3-methoxyphenyl)acetyl]piperidine-4-carboximidamide
CID 77039394

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone (CID 80667787) is 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCC(CBr)C2)c1.
What is the InChIKey of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is SREXLXRCVKEAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-18-13-4-2-3-11(7-13)8-14(17)16-6-5-12(9-15)10-16/h2-4,7,12H,5-6,8-10H2,1H3.
What are the key properties of 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 80667787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).