(3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone

C15H22ClNO — CID 3827772

IUPAC(3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C15H22ClNO/c16-15-8-11-5-12(9-15)7-14(6-11,10-15)13(18)17-3-1-2-4-17/h11-12H,1-10H2
InChIKeyLCNCIHUTOLLQBK-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.19
Rot. Bonds1

About (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone

(3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone (PubChem CID 3827772) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone
PubChem CID3827772
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name(3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone
SMILESO=C(N1CCCC1)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C15H22ClNO/c16-15-8-11-5-12(9-15)7-14(6-11,10-15)13(18)17-3-1-2-4-17/h11-12H,1-10H2
InChIKeyLCNCIHUTOLLQBK-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.19
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 (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone (CID 3827772) is (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone?
The InChIKey is LCNCIHUTOLLQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c16-15-8-11-5-12(9-15)7-14(6-11,10-15)13(18)17-3-1-2-4-17/h11-12H,1-10H2.
What are the key properties of (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone?
(3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone has a molecular weight of 267.80 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-adamantyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 3827772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).