[(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C13H20N2O2 — CID 124575473

IUPAC[(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](C)CCC[C@@H]2C)no1
InChIInChI=1S/C13H20N2O2/c1-9-5-4-6-10(2)15(8-9)13(16)12-7-11(3)17-14-12/h7,9-10H,4-6,8H2,1-3H3/t9-,10+/m1/s1
InChIKeyYUDWABOTLWPLJX-ZJUUUORDSA-N
MW236.31 g/mol
LogP2.63
Rot. Bonds1

About [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 124575473) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID124575473
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H](C)CCC[C@@H]2C)no1
InChIInChI=1S/C13H20N2O2/c1-9-5-4-6-10(2)15(8-9)13(16)12-7-11(3)17-14-12/h7,9-10H,4-6,8H2,1-3H3/t9-,10+/m1/s1
InChIKeyYUDWABOTLWPLJX-ZJUUUORDSA-N
XLogP2.63
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 124575473) is [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2C[C@H](C)CCC[C@@H]2C)no1.
What is the InChIKey of [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is YUDWABOTLWPLJX-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-5-4-6-10(2)15(8-9)13(16)12-7-11(3)17-14-12/h7,9-10H,4-6,8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 236.31 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 124575473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).