1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea

C19H33N3O2 — CID 97235500

IUPAC1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESO=C(N[C@@H]1CCOC2(CCCCC2)C1)N[C@@H]1CCN2CCCC[C@H]12
InChIInChI=1S/C19H33N3O2/c23-18(21-16-7-12-22-11-5-2-6-17(16)22)20-15-8-13-24-19(14-15)9-3-1-4-10-19/h15-17H,1-14H2,(H2,20,21,23)/t15-,16-,17-/m1/s1
InChIKeyMZXBUJIFYZCVIY-BRWVUGGUSA-N
MW335.49 g/mol
LogP2.79
Rot. Bonds2

About 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea

1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea (PubChem CID 97235500) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea.

Molecular Properties

Compound Name1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
PubChem CID97235500
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea
SMILESO=C(N[C@@H]1CCOC2(CCCCC2)C1)N[C@@H]1CCN2CCCC[C@H]12
InChIInChI=1S/C19H33N3O2/c23-18(21-16-7-12-22-11-5-2-6-17(16)22)20-15-8-13-24-19(14-15)9-3-1-4-10-19/h15-17H,1-14H2,(H2,20,21,23)/t15-,16-,17-/m1/s1
InChIKeyMZXBUJIFYZCVIY-BRWVUGGUSA-N
XLogP2.79
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The IUPAC name of 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea (CID 97235500) is 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea.
What is the SMILES notation for 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The canonical SMILES for 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea is O=C(N[C@@H]1CCOC2(CCCCC2)C1)N[C@@H]1CCN2CCCC[C@H]12.
What is the InChIKey of 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
The InChIKey is MZXBUJIFYZCVIY-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H33N3O2/c23-18(21-16-7-12-22-11-5-2-6-17(16)22)20-15-8-13-24-19(14-15)9-3-1-4-10-19/h15-17H,1-14H2,(H2,20,21,23)/t15-,16-,17-/m1/s1.
What are the key properties of 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea?
1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea has a molecular weight of 335.49 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(4R)-1-oxaspiro[5.5]undecan-4-yl]urea is sourced from PubChem (CID 97235500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).