1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea

C13H22N6O2 — CID 167924029

IUPAC1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea
SMILESCCn1nnnc1NC(=O)NC1CC2(COC(C)(C)C2)C1
InChIInChI=1S/C13H22N6O2/c1-4-19-10(16-17-18-19)15-11(20)14-9-5-13(6-9)7-12(2,3)21-8-13/h9H,4-8H2,1-3H3,(H2,14,15,16,18,20)
InChIKeyTXRPNCKQIBEBHP-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.16
Rot. Bonds3

About 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea

1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea (PubChem CID 167924029) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea.

Molecular Properties

Compound Name1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea
PubChem CID167924029
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea
SMILESCCn1nnnc1NC(=O)NC1CC2(COC(C)(C)C2)C1
InChIInChI=1S/C13H22N6O2/c1-4-19-10(16-17-18-19)15-11(20)14-9-5-13(6-9)7-12(2,3)21-8-13/h9H,4-8H2,1-3H3,(H2,14,15,16,18,20)
InChIKeyTXRPNCKQIBEBHP-UHFFFAOYSA-N
XLogP1.16
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(1-ethyltetrazol-5-yl)urea?
The IUPAC name of 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea (CID 167924029) is 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea.
What is the SMILES notation for 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea?
The canonical SMILES for 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea is CCn1nnnc1NC(=O)NC1CC2(COC(C)(C)C2)C1.
What is the InChIKey of 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea?
The InChIKey is TXRPNCKQIBEBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-4-19-10(16-17-18-19)15-11(20)14-9-5-13(6-9)7-12(2,3)21-8-13/h9H,4-8H2,1-3H3,(H2,14,15,16,18,20).
What are the key properties of 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea?
1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea has a molecular weight of 294.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-(1-ethyltetrazol-5-yl)urea is sourced from PubChem (CID 167924029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).