1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C13H24F3N3O2 — CID 111454990

IUPAC1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCC(O)CC(C)CNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H24F3N3O2/c1-9(5-10(2)20)6-17-12(21)18-11-3-4-19(7-11)8-13(14,15)16/h9-11,20H,3-8H2,1-2H3,(H2,17,18,21)
InChIKeyWQEDBTKXSZZCJS-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.33
Rot. Bonds6

About 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 111454990) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID111454990
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Name1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCC(O)CC(C)CNC(=O)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H24F3N3O2/c1-9(5-10(2)20)6-17-12(21)18-11-3-4-19(7-11)8-13(14,15)16/h9-11,20H,3-8H2,1-2H3,(H2,17,18,21)
InChIKeyWQEDBTKXSZZCJS-UHFFFAOYSA-N
XLogP1.33
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 111454990) is 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CC(O)CC(C)CNC(=O)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is WQEDBTKXSZZCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-9(5-10(2)20)6-17-12(21)18-11-3-4-19(7-11)8-13(14,15)16/h9-11,20H,3-8H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 311.35 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2-methylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 111454990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).