1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea

C15H25F3N2O3 — CID 124845306

IUPAC1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea
SMILESC[C@]1(NC(=O)NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)CCOC1
InChIInChI=1S/C15H25F3N2O3/c1-14(6-7-22-9-14)20-13(21)19-8-11-4-2-3-5-12(11)23-10-15(16,17)18/h11-12H,2-10H2,1H3,(H2,19,20,21)/t11-,12+,14-/m0/s1
InChIKeyJOMVAVIXNANDMH-SCRDCRAPSA-N
MW338.37 g/mol
LogP2.60
Rot. Bonds5

About 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea

1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea (PubChem CID 124845306) has the molecular formula C15H25F3N2O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea
PubChem CID124845306
Molecular FormulaC15H25F3N2O3
Molecular Weight338.37 g/mol
Exact Mass338.18
IUPAC Name1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea
SMILESC[C@]1(NC(=O)NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)CCOC1
InChIInChI=1S/C15H25F3N2O3/c1-14(6-7-22-9-14)20-13(21)19-8-11-4-2-3-5-12(11)23-10-15(16,17)18/h11-12H,2-10H2,1H3,(H2,19,20,21)/t11-,12+,14-/m0/s1
InChIKeyJOMVAVIXNANDMH-SCRDCRAPSA-N
XLogP2.60
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea?
The IUPAC name of 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea (CID 124845306) is 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea.
What is the SMILES notation for 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea?
The canonical SMILES for 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea is C[C@]1(NC(=O)NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)CCOC1.
What is the InChIKey of 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea?
The InChIKey is JOMVAVIXNANDMH-SCRDCRAPSA-N. The full InChI is InChI=1S/C15H25F3N2O3/c1-14(6-7-22-9-14)20-13(21)19-8-11-4-2-3-5-12(11)23-10-15(16,17)18/h11-12H,2-10H2,1H3,(H2,19,20,21)/t11-,12+,14-/m0/s1.
What are the key properties of 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea?
1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea has a molecular weight of 338.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyloxolan-3-yl]-3-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]urea is sourced from PubChem (CID 124845306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).