cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

C13H18N2O3 — CID 98878690

IUPACcis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESC[C@@H]1CC(=O)CC[C@@H]1c1nc([C@H]2CCOC2)no1
InChIInChI=1S/C13H18N2O3/c1-8-6-10(16)2-3-11(8)13-14-12(15-18-13)9-4-5-17-7-9/h8-9,11H,2-7H2,1H3/t8-,9+,11+/m1/s1
InChIKeyDOWXFQWQXQHTQO-YWVKMMECSA-N
MW250.30 g/mol
LogP2.05
Rot. Bonds2

About cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 98878690) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID98878690
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namecis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESC[C@@H]1CC(=O)CC[C@@H]1c1nc([C@H]2CCOC2)no1
InChIInChI=1S/C13H18N2O3/c1-8-6-10(16)2-3-11(8)13-14-12(15-18-13)9-4-5-17-7-9/h8-9,11H,2-7H2,1H3/t8-,9+,11+/m1/s1
InChIKeyDOWXFQWQXQHTQO-YWVKMMECSA-N
XLogP2.05
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 98878690) is cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is C[C@@H]1CC(=O)CC[C@@H]1c1nc([C@H]2CCOC2)no1.
What is the InChIKey of cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is DOWXFQWQXQHTQO-YWVKMMECSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-6-10(16)2-3-11(8)13-14-12(15-18-13)9-4-5-17-7-9/h8-9,11H,2-7H2,1H3/t8-,9+,11+/m1/s1.
What are the key properties of cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 250.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-methyl-4-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 98878690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).