1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one

C14H26FNO2 — CID 135280512

IUPAC1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
SMILESCCCCCCCC(C)C(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C14H26FNO2/c1-3-4-5-6-7-8-11(2)14(18)16-9-12(15)13(17)10-16/h11-13,17H,3-10H2,1-2H3/t11?,12-,13-/m1/s1
InChIKeyGCJRVETZTUNAPR-VFRRUGBOSA-N
MW259.36 g/mol
LogP2.52
Rot. Bonds7

About 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one

1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one (PubChem CID 135280512) has the molecular formula C14H26FNO2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
PubChem CID135280512
Molecular FormulaC14H26FNO2
Molecular Weight259.36 g/mol
Exact Mass259.19
IUPAC Name1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one
SMILESCCCCCCCC(C)C(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C14H26FNO2/c1-3-4-5-6-7-8-11(2)14(18)16-9-12(15)13(17)10-16/h11-13,17H,3-10H2,1-2H3/t11?,12-,13-/m1/s1
InChIKeyGCJRVETZTUNAPR-VFRRUGBOSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one?
The IUPAC name of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one (CID 135280512) is 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one is CCCCCCCC(C)C(=O)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one?
The InChIKey is GCJRVETZTUNAPR-VFRRUGBOSA-N. The full InChI is InChI=1S/C14H26FNO2/c1-3-4-5-6-7-8-11(2)14(18)16-9-12(15)13(17)10-16/h11-13,17H,3-10H2,1-2H3/t11?,12-,13-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one?
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one has a molecular weight of 259.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]-2-methylnonan-1-one is sourced from PubChem (CID 135280512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).