1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea

C17H30N2O3 — CID 75373155

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea
SMILESCCCN(C(=O)NCC1CCCO1)C1C2CCOC2C1(C)C
InChIInChI=1S/C17H30N2O3/c1-4-8-19(16(20)18-11-12-6-5-9-21-12)14-13-7-10-22-15(13)17(14,2)3/h12-15H,4-11H2,1-3H3,(H,18,20)
InChIKeyXLYJEPFQWMOIRZ-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.40
Rot. Bonds5

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea (PubChem CID 75373155) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea
PubChem CID75373155
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea
SMILESCCCN(C(=O)NCC1CCCO1)C1C2CCOC2C1(C)C
InChIInChI=1S/C17H30N2O3/c1-4-8-19(16(20)18-11-12-6-5-9-21-12)14-13-7-10-22-15(13)17(14,2)3/h12-15H,4-11H2,1-3H3,(H,18,20)
InChIKeyXLYJEPFQWMOIRZ-UHFFFAOYSA-N
XLogP2.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea (CID 75373155) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea is CCCN(C(=O)NCC1CCCO1)C1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea?
The InChIKey is XLYJEPFQWMOIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-4-8-19(16(20)18-11-12-6-5-9-21-12)14-13-7-10-22-15(13)17(14,2)3/h12-15H,4-11H2,1-3H3,(H,18,20).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea has a molecular weight of 310.44 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(oxolan-2-ylmethyl)-1-propylurea is sourced from PubChem (CID 75373155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).