2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

C15H21F2N3O3 — CID 154765163

IUPAC2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCO[C@@H]1CC(c2ncc[nH]2)N(C(=O)C(F)(F)C2CCOCC2)C1
InChIInChI=1S/C15H21F2N3O3/c1-22-11-8-12(13-18-4-5-19-13)20(9-11)14(21)15(16,17)10-2-6-23-7-3-10/h4-5,10-12H,2-3,6-9H2,1H3,(H,18,19)/t11-,12?/m1/s1
InChIKeyZSWKHXHUFGNBAH-JHJMLUEUSA-N
MW329.35 g/mol
LogP1.76
Rot. Bonds4

About 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone

2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 154765163) has the molecular formula C15H21F2N3O3 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID154765163
Molecular FormulaC15H21F2N3O3
Molecular Weight329.35 g/mol
Exact Mass329.16
IUPAC Name2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCO[C@@H]1CC(c2ncc[nH]2)N(C(=O)C(F)(F)C2CCOCC2)C1
InChIInChI=1S/C15H21F2N3O3/c1-22-11-8-12(13-18-4-5-19-13)20(9-11)14(21)15(16,17)10-2-6-23-7-3-10/h4-5,10-12H,2-3,6-9H2,1H3,(H,18,19)/t11-,12?/m1/s1
InChIKeyZSWKHXHUFGNBAH-JHJMLUEUSA-N
XLogP1.76
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone (CID 154765163) is 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is CO[C@@H]1CC(c2ncc[nH]2)N(C(=O)C(F)(F)C2CCOCC2)C1.
What is the InChIKey of 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is ZSWKHXHUFGNBAH-JHJMLUEUSA-N. The full InChI is InChI=1S/C15H21F2N3O3/c1-22-11-8-12(13-18-4-5-19-13)20(9-11)14(21)15(16,17)10-2-6-23-7-3-10/h4-5,10-12H,2-3,6-9H2,1H3,(H,18,19)/t11-,12?/m1/s1.
What are the key properties of 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone?
2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 329.35 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 154765163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).