3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea

C13H17F2N3O2 — CID 175672830

IUPAC3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea
SMILESC[C@@H](c1ccncc1)N(C)C(=O)N[C@H]1COCC1(F)F
InChIInChI=1S/C13H17F2N3O2/c1-9(10-3-5-16-6-4-10)18(2)12(19)17-11-7-20-8-13(11,14)15/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)/t9-,11-/m0/s1
InChIKeyBDCYNMOBTJPEHV-ONGXEEELSA-N
MW285.29 g/mol
LogP1.82
Rot. Bonds3

About 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea

3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea (PubChem CID 175672830) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea.

Molecular Properties

Compound Name3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea
PubChem CID175672830
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea
SMILESC[C@@H](c1ccncc1)N(C)C(=O)N[C@H]1COCC1(F)F
InChIInChI=1S/C13H17F2N3O2/c1-9(10-3-5-16-6-4-10)18(2)12(19)17-11-7-20-8-13(11,14)15/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)/t9-,11-/m0/s1
InChIKeyBDCYNMOBTJPEHV-ONGXEEELSA-N
XLogP1.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea?
The IUPAC name of 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea (CID 175672830) is 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea.
What is the SMILES notation for 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea?
The canonical SMILES for 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea is C[C@@H](c1ccncc1)N(C)C(=O)N[C@H]1COCC1(F)F.
What is the InChIKey of 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea?
The InChIKey is BDCYNMOBTJPEHV-ONGXEEELSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-9(10-3-5-16-6-4-10)18(2)12(19)17-11-7-20-8-13(11,14)15/h3-6,9,11H,7-8H2,1-2H3,(H,17,19)/t9-,11-/m0/s1.
What are the key properties of 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea?
3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea has a molecular weight of 285.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea is sourced from PubChem (CID 175672830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).