1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea

C11H21N3O2 — CID 66196146

IUPAC1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea
SMILESCCCCNC(=O)NC1C(N)C2CCOC21
InChIInChI=1S/C11H21N3O2/c1-2-3-5-13-11(15)14-9-8(12)7-4-6-16-10(7)9/h7-10H,2-6,12H2,1H3,(H2,13,14,15)
InChIKeyOFTLFDLTRIIMIO-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.20
Rot. Bonds4

About 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea

1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea (PubChem CID 66196146) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea.

Molecular Properties

Compound Name1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea
PubChem CID66196146
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea
SMILESCCCCNC(=O)NC1C(N)C2CCOC21
InChIInChI=1S/C11H21N3O2/c1-2-3-5-13-11(15)14-9-8(12)7-4-6-16-10(7)9/h7-10H,2-6,12H2,1H3,(H2,13,14,15)
InChIKeyOFTLFDLTRIIMIO-UHFFFAOYSA-N
XLogP0.20
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea?
The IUPAC name of 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea (CID 66196146) is 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea.
What is the SMILES notation for 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea?
The canonical SMILES for 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea is CCCCNC(=O)NC1C(N)C2CCOC21.
What is the InChIKey of 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea?
The InChIKey is OFTLFDLTRIIMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-2-3-5-13-11(15)14-9-8(12)7-4-6-16-10(7)9/h7-10H,2-6,12H2,1H3,(H2,13,14,15).
What are the key properties of 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea?
1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea has a molecular weight of 227.31 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-3-butylurea is sourced from PubChem (CID 66196146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).