2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone

C18H28BrNO — CID 114801488

IUPAC2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCC(CCBr)C1
InChIInChI=1S/C18H28BrNO/c19-3-1-13-2-4-20(12-13)17(21)11-18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16H,1-12H2
InChIKeyVVHSMITWEBFLDQ-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.23
Rot. Bonds4

About 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone

2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone (PubChem CID 114801488) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone
PubChem CID114801488
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)N1CCC(CCBr)C1
InChIInChI=1S/C18H28BrNO/c19-3-1-13-2-4-20(12-13)17(21)11-18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16H,1-12H2
InChIKeyVVHSMITWEBFLDQ-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-1-[3-(aminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119484973
2-(1-adamantyl)-1-(4-aminopiperidin-1-yl)ethanone;hydrochloride
CID 119374560
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-(thian-4-yl)ethanone
CID 114801753
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 114801720
2-(1-adamantyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115966017
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 114801661
2-(1-adamantyl)-N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 119485530
1-[2-(1-adamantyl)acetyl]piperidine-4-carbonitrile
CID 49064669
1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80667233
1-[3-(2-bromoethyl)pyrrolidin-1-yl]heptan-1-one
CID 114801413
1-[3-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 114801701
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]pentane-1,4-dione
CID 108534561

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone (CID 114801488) is 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)N1CCC(CCBr)C1.
What is the InChIKey of 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is VVHSMITWEBFLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c19-3-1-13-2-4-20(12-13)17(21)11-18-8-14-5-15(9-18)7-16(6-14)10-18/h13-16H,1-12H2.
What are the key properties of 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone?
2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 354.33 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 114801488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).