1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one

C8H12FNO2 — CID 139015431

IUPAC1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@H](O)C1
InChIInChI=1S/C8H12FNO2/c1-2-8(12)10-4-3-6(9)7(11)5-10/h2,6-7,11H,1,3-5H2/t6-,7-/m1/s1
InChIKeyNOXRKLCNSAHAMB-RNFRBKRXSA-N
MW173.19 g/mol
LogP0.10
Rot. Bonds1

About 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 139015431) has the molecular formula C8H12FNO2 and a molecular weight of 173.19 g/mol. Its IUPAC name is 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID139015431
Molecular FormulaC8H12FNO2
Molecular Weight173.19 g/mol
Exact Mass173.09
IUPAC Name1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](F)[C@H](O)C1
InChIInChI=1S/C8H12FNO2/c1-2-8(12)10-4-3-6(9)7(11)5-10/h2,6-7,11H,1,3-5H2/t6-,7-/m1/s1
InChIKeyNOXRKLCNSAHAMB-RNFRBKRXSA-N
XLogP0.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 139015431) is 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](F)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is NOXRKLCNSAHAMB-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H12FNO2/c1-2-8(12)10-4-3-6(9)7(11)5-10/h2,6-7,11H,1,3-5H2/t6-,7-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 173.19 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139015431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).