1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

C13H22N2O3 — CID 84587262

IUPAC1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESO=C(NC1CC2CCC1O2)N(CCO)CC1CC1
InChIInChI=1S/C13H22N2O3/c16-6-5-15(8-9-1-2-9)13(17)14-11-7-10-3-4-12(11)18-10/h9-12,16H,1-8H2,(H,14,17)
InChIKeyWVVXDOSPODOBGF-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.72
Rot. Bonds5

About 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea

1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (PubChem CID 84587262) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
PubChem CID84587262
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea
SMILESO=C(NC1CC2CCC1O2)N(CCO)CC1CC1
InChIInChI=1S/C13H22N2O3/c16-6-5-15(8-9-1-2-9)13(17)14-11-7-10-3-4-12(11)18-10/h9-12,16H,1-8H2,(H,14,17)
InChIKeyWVVXDOSPODOBGF-UHFFFAOYSA-N
XLogP0.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The IUPAC name of 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea (CID 84587262) is 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The canonical SMILES for 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is O=C(NC1CC2CCC1O2)N(CCO)CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
The InChIKey is WVVXDOSPODOBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c16-6-5-15(8-9-1-2-9)13(17)14-11-7-10-3-4-12(11)18-10/h9-12,16H,1-8H2,(H,14,17).
What are the key properties of 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea?
1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea has a molecular weight of 254.33 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-1-(2-hydroxyethyl)-3-(7-oxabicyclo[2.2.1]heptan-2-yl)urea is sourced from PubChem (CID 84587262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).