1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C16H26N2O3 — CID 129378642

IUPAC1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-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)C12CCC2
InChIInChI=1S/C16H26N2O3/c1-2-20-14-9-13(16(14)6-3-7-16)18-15(19)17-11-8-10-4-5-12(11)21-10/h10-14H,2-9H2,1H3,(H2,17,18,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyCEYLBUOEZOWPFB-DHGKCCLASA-N
MW294.40 g/mol
LogP1.95
Rot. Bonds4

About 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 129378642) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID129378642
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-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)C12CCC2
InChIInChI=1S/C16H26N2O3/c1-2-20-14-9-13(16(14)6-3-7-16)18-15(19)17-11-8-10-4-5-12(11)21-10/h10-14H,2-9H2,1H3,(H2,17,18,19)/t10-,11-,12-,13-,14-/m1/s1
InChIKeyCEYLBUOEZOWPFB-DHGKCCLASA-N
XLogP1.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-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-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 129378642) is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-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)C12CCC2.
What is the InChIKey of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is CEYLBUOEZOWPFB-DHGKCCLASA-N. The full InChI is InChI=1S/C16H26N2O3/c1-2-20-14-9-13(16(14)6-3-7-16)18-15(19)17-11-8-10-4-5-12(11)21-10/h10-14H,2-9H2,1H3,(H2,17,18,19)/t10-,11-,12-,13-,14-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 294.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 129378642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).