1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

C15H29N3O2 — CID 111504961

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)NC1CCN2CCCCC12
InChIInChI=1S/C15H29N3O2/c1-15(2,7-10-19)11-16-14(20)17-12-6-9-18-8-4-3-5-13(12)18/h12-13,19H,3-11H2,1-2H3,(H2,16,17,20)
InChIKeyOAGSQTIHMAFEPH-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.32
Rot. Bonds5

About 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (PubChem CID 111504961) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
PubChem CID111504961
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
SMILESCC(C)(CCO)CNC(=O)NC1CCN2CCCCC12
InChIInChI=1S/C15H29N3O2/c1-15(2,7-10-19)11-16-14(20)17-12-6-9-18-8-4-3-5-13(12)18/h12-13,19H,3-11H2,1-2H3,(H2,16,17,20)
InChIKeyOAGSQTIHMAFEPH-UHFFFAOYSA-N
XLogP1.32
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea with MolForge

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Related Compounds

ethyl 2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)acetate
CID 60971011
1-cyclopropyl-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103708347
1-tert-butyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)urea
CID 115585906
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)propanoic acid
CID 78972359
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-hydroxybutanamide
CID 79200616
N-(4-hydroxy-2,2-dimethylbutyl)cyclopentanecarboxamide
CID 103772299
(2R)-2-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoylamino)-4-hydroxybutanoic acid
CID 107826947
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(pyrimidin-2-ylamino)ethyl]urea
CID 100836491
N-(4-hydroxy-2,2-dimethylbutyl)cyclohexanecarboxamide
CID 103772539
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 100836225
1-[(1S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 100836465

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea (CID 111504961) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is CC(C)(CCO)CNC(=O)NC1CCN2CCCCC12.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
The InChIKey is OAGSQTIHMAFEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-15(2,7-10-19)11-16-14(20)17-12-6-9-18-8-4-3-5-13(12)18/h12-13,19H,3-11H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea has a molecular weight of 283.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-(4-hydroxy-2,2-dimethylbutyl)urea is sourced from PubChem (CID 111504961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).