2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone

C16H24ClNO — CID 81095707

IUPAC2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1C2CC3CC(C2)CC1C3)N1CCCC1CCl
InChIInChI=1S/C16H24ClNO/c17-9-14-2-1-3-18(14)16(19)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-15H,1-9H2
InChIKeyQXNMJPBCZDJWMK-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.29
Rot. Bonds2

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

2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone (PubChem CID 81095707) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone
PubChem CID81095707
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1C2CC3CC(C2)CC1C3)N1CCCC1CCl
InChIInChI=1S/C16H24ClNO/c17-9-14-2-1-3-18(14)16(19)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-15H,1-9H2
InChIKeyQXNMJPBCZDJWMK-UHFFFAOYSA-N
XLogP3.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone (CID 81095707) is 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone is O=C(C1C2CC3CC(C2)CC1C3)N1CCCC1CCl.
What is the InChIKey of 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is QXNMJPBCZDJWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c17-9-14-2-1-3-18(14)16(19)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-15H,1-9H2.
What are the key properties of 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone?
2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 281.83 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[2-(chloromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 81095707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).