1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone

C17H24N4O — CID 119101749

IUPAC1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(n2nccn2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O/c22-16(20-4-1-15(11-20)21-18-2-3-19-21)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-3,12-15H,1,4-11H2
InChIKeySAWRHYCGJFVJSK-UHFFFAOYSA-N
MW300.41 g/mol
LogP2.27
Rot. Bonds2

About 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone

1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 119101749) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID119101749
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CCC(n2nccn2)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4O/c22-16(20-4-1-15(11-20)21-18-2-3-19-21)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-3,12-15H,1,4-11H2
InChIKeySAWRHYCGJFVJSK-UHFFFAOYSA-N
XLogP2.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone (CID 119101749) is 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone is O=C(N1CCC(n2nccn2)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SAWRHYCGJFVJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c22-16(20-4-1-15(11-20)21-18-2-3-19-21)17-8-12-5-13(9-17)7-14(6-12)10-17/h2-3,12-15H,1,4-11H2.
What are the key properties of 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 300.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119101749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).