1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone

C12H22FN3O2 — CID 131929242

IUPAC1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(CC(=O)N2C[C@@H](O)[C@H](F)C2)CC1
InChIInChI=1S/C12H22FN3O2/c1-14-3-2-4-15(6-5-14)9-12(18)16-7-10(13)11(17)8-16/h10-11,17H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyYKKSZXHHFOAYSA-GHMZBOCLSA-N
MW259.32 g/mol
LogP-0.83
Rot. Bonds2

About 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone

1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 131929242) has the molecular formula C12H22FN3O2 and a molecular weight of 259.32 g/mol. Its IUPAC name is 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID131929242
Molecular FormulaC12H22FN3O2
Molecular Weight259.32 g/mol
Exact Mass259.17
IUPAC Name1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(CC(=O)N2C[C@@H](O)[C@H](F)C2)CC1
InChIInChI=1S/C12H22FN3O2/c1-14-3-2-4-15(6-5-14)9-12(18)16-7-10(13)11(17)8-16/h10-11,17H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyYKKSZXHHFOAYSA-GHMZBOCLSA-N
XLogP-0.83
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 131929242) is 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(CC(=O)N2C[C@@H](O)[C@H](F)C2)CC1.
What is the InChIKey of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is YKKSZXHHFOAYSA-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22FN3O2/c1-14-3-2-4-15(6-5-14)9-12(18)16-7-10(13)11(17)8-16/h10-11,17H,2-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone?
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 259.32 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 131929242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).