azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone

C14H20ClNO — CID 98460118

IUPACazetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone
SMILESO=C(N1CCC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C14H20ClNO/c15-14-7-10-4-11(8-14)6-13(5-10,9-14)12(17)16-2-1-3-16/h10-11H,1-9H2/t10-,11-,13?,14?/m1/s1
InChIKeyYBMUVGGYZWCOET-IENTYSSBSA-N
MW253.77 g/mol
LogP2.80
Rot. Bonds1

About azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone

azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone (PubChem CID 98460118) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone
PubChem CID98460118
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Nameazetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone
SMILESO=C(N1CCC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C14H20ClNO/c15-14-7-10-4-11(8-14)6-13(5-10,9-14)12(17)16-2-1-3-16/h10-11H,1-9H2/t10-,11-,13?,14?/m1/s1
InChIKeyYBMUVGGYZWCOET-IENTYSSBSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.80
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 azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone?
The IUPAC name of azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone (CID 98460118) is azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone.
What is the SMILES notation for azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone?
The canonical SMILES for azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone is O=C(N1CCC1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone?
The InChIKey is YBMUVGGYZWCOET-IENTYSSBSA-N. The full InChI is InChI=1S/C14H20ClNO/c15-14-7-10-4-11(8-14)6-13(5-10,9-14)12(17)16-2-1-3-16/h10-11H,1-9H2/t10-,11-,13?,14?/m1/s1.
What are the key properties of azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone?
azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone has a molecular weight of 253.77 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(5R,7R)-3-chloro-1-adamantyl]methanone is sourced from PubChem (CID 98460118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).