1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone

C16H24BrNO — CID 80667233

IUPAC1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(CBr)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24BrNO/c17-9-11-1-2-18(10-11)15(19)16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,1-10H2
InChIKeyYSBXVICTNMMGRL-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.45
Rot. Bonds2

About 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone

1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone (PubChem CID 80667233) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone
PubChem CID80667233
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(CBr)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24BrNO/c17-9-11-1-2-18(10-11)15(19)16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,1-10H2
InChIKeyYSBXVICTNMMGRL-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.45
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

1-adamantyl-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 75407812
1-adamantyl-(4-aminopiperidin-1-yl)methanone;hydrochloride
CID 110204181
1-adamantyl-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
CID 114509932
1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414910
1-adamantyl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805518
1-adamantyl-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124727706
1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 119101749
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methyl-1-adamantyl)methanone
CID 114802025
1-adamantyl(azepan-1-yl)methanone
CID 2838808
1-adamantyl(1,3-thiazolidin-3-yl)methanone
CID 122332032
2-(1-adamantyl)-1-[3-(2-bromoethyl)pyrrolidin-1-yl]ethanone
CID 114801488
1-(adamantane-1-carbonyl)piperidine-3-carboxamide
CID 128950015

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone (CID 80667233) is 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone is O=C(N1CCC(CBr)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is YSBXVICTNMMGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c17-9-11-1-2-18(10-11)15(19)16-6-12-3-13(7-16)5-14(4-12)8-16/h11-14H,1-10H2.
What are the key properties of 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone?
1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 326.28 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 80667233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).