1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C17H28N2O3 — CID 98849960

IUPAC1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCCO[C@@H]1C[C@H](NC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)C12CCCC2
InChIInChI=1S/C17H28N2O3/c1-2-21-15-10-14(17(15)7-3-4-8-17)19-16(20)18-12-9-11-5-6-13(12)22-11/h11-15H,2-10H2,1H3,(H2,18,19,20)/t11-,12-,13-,14+,15-/m1/s1
InChIKeyOCSICXCBZDEYKM-ARILJUKYSA-N
MW308.42 g/mol
LogP2.34
Rot. Bonds4

About 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 98849960) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID98849960
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCCO[C@@H]1C[C@H](NC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)C12CCCC2
InChIInChI=1S/C17H28N2O3/c1-2-21-15-10-14(17(15)7-3-4-8-17)19-16(20)18-12-9-11-5-6-13(12)22-11/h11-15H,2-10H2,1H3,(H2,18,19,20)/t11-,12-,13-,14+,15-/m1/s1
InChIKeyOCSICXCBZDEYKM-ARILJUKYSA-N
XLogP2.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 98849960) is 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is CCO[C@@H]1C[C@H](NC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)C12CCCC2.
What is the InChIKey of 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is OCSICXCBZDEYKM-ARILJUKYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-2-21-15-10-14(17(15)7-3-4-8-17)19-16(20)18-12-9-11-5-6-13(12)22-11/h11-15H,2-10H2,1H3,(H2,18,19,20)/t11-,12-,13-,14+,15-/m1/s1.
What are the key properties of 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 308.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 98849960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).