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

C12H22FNO2 — CID 139297103

IUPAC1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C12H22FNO2/c1-2-3-4-5-6-7-12(16)14-8-10(13)11(15)9-14/h10-11,15H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyQGHGQIWNTZHZKS-GHMZBOCLSA-N
MW231.31 g/mol
LogP1.89
Rot. Bonds6

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

1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one (PubChem CID 139297103) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one
PubChem CID139297103
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Name1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one
SMILESCCCCCCCC(=O)N1C[C@@H](O)[C@H](F)C1
InChIInChI=1S/C12H22FNO2/c1-2-3-4-5-6-7-12(16)14-8-10(13)11(15)9-14/h10-11,15H,2-9H2,1H3/t10-,11-/m1/s1
InChIKeyQGHGQIWNTZHZKS-GHMZBOCLSA-N
XLogP1.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 51.89
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]octan-1-one?
The IUPAC name of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one (CID 139297103) is 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one is CCCCCCCC(=O)N1C[C@@H](O)[C@H](F)C1.
What is the InChIKey of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one?
The InChIKey is QGHGQIWNTZHZKS-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H22FNO2/c1-2-3-4-5-6-7-12(16)14-8-10(13)11(15)9-14/h10-11,15H,2-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of 1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one?
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]octan-1-one has a molecular weight of 231.31 g/mol, XLogP of 1.89, 6 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]octan-1-one is sourced from PubChem (CID 139297103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).