1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea

C15H24N4O3 — CID 138022698

IUPAC1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCc1noc(CCNC(=O)NC2CC3(COC(C)(C)C3)C2)n1
InChIInChI=1S/C15H24N4O3/c1-10-17-12(22-19-10)4-5-16-13(20)18-11-6-15(7-11)8-14(2,3)21-9-15/h11H,4-9H2,1-3H3,(H2,16,18,20)
InChIKeyIHLVRMQGROCKNJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.57
Rot. Bonds4

About 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea

1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea (PubChem CID 138022698) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
PubChem CID138022698
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea
SMILESCc1noc(CCNC(=O)NC2CC3(COC(C)(C)C3)C2)n1
InChIInChI=1S/C15H24N4O3/c1-10-17-12(22-19-10)4-5-16-13(20)18-11-6-15(7-11)8-14(2,3)21-9-15/h11H,4-9H2,1-3H3,(H2,16,18,20)
InChIKeyIHLVRMQGROCKNJ-UHFFFAOYSA-N
XLogP1.57
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The IUPAC name of 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea (CID 138022698) is 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea is Cc1noc(CCNC(=O)NC2CC3(COC(C)(C)C3)C2)n1.
What is the InChIKey of 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
The InChIKey is IHLVRMQGROCKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10-17-12(22-19-10)4-5-16-13(20)18-11-6-15(7-11)8-14(2,3)21-9-15/h11H,4-9H2,1-3H3,(H2,16,18,20).
What are the key properties of 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea?
1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea has a molecular weight of 308.38 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]urea is sourced from PubChem (CID 138022698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).