(3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium

C10H21FNO+ — CID 178006126

IUPAC(3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium
SMILESCC[C@@H]1CC[N+](O)(C(C)C)C[C@@H]1F
InChIInChI=1S/C10H21FNO/c1-4-9-5-6-12(13,8(2)3)7-10(9)11/h8-10,13H,4-7H2,1-3H3/q+1/t9-,10+,12?/m1/s1
InChIKeyZZJHQFSBRJNGEV-WFCWDVHWSA-N
MW190.28 g/mol
LogP2.37
Rot. Bonds2

About (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium

(3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium (PubChem CID 178006126) has the molecular formula C10H21FNO+ and a molecular weight of 190.28 g/mol. Its IUPAC name is (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium.

Molecular Properties

Compound Name(3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium
PubChem CID178006126
Molecular FormulaC10H21FNO+
Molecular Weight190.28 g/mol
Exact Mass190.16
IUPAC Name(3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium
SMILESCC[C@@H]1CC[N+](O)(C(C)C)C[C@@H]1F
InChIInChI=1S/C10H21FNO/c1-4-9-5-6-12(13,8(2)3)7-10(9)11/h8-10,13H,4-7H2,1-3H3/q+1/t9-,10+,12?/m1/s1
InChIKeyZZJHQFSBRJNGEV-WFCWDVHWSA-N
XLogP2.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium?
The IUPAC name of (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium (CID 178006126) is (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium.
What is the SMILES notation for (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium?
The canonical SMILES for (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium is CC[C@@H]1CC[N+](O)(C(C)C)C[C@@H]1F.
What is the InChIKey of (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium?
The InChIKey is ZZJHQFSBRJNGEV-WFCWDVHWSA-N. The full InChI is InChI=1S/C10H21FNO/c1-4-9-5-6-12(13,8(2)3)7-10(9)11/h8-10,13H,4-7H2,1-3H3/q+1/t9-,10+,12?/m1/s1.
What are the key properties of (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium?
(3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium has a molecular weight of 190.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-ethyl-3-fluoro-1-hydroxy-1-propan-2-ylpiperidin-1-ium is sourced from PubChem (CID 178006126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).