5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile

C11H17FN2O — CID 129349436

IUPAC5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile
SMILESC[C@]1(F)CCCN(C(=O)CCCC#N)C1
InChIInChI=1S/C11H17FN2O/c1-11(12)6-4-8-14(9-11)10(15)5-2-3-7-13/h2-6,8-9H2,1H3/t11-/m0/s1
InChIKeyIFPGLEIAUYORRU-NSHDSACASA-N
MW212.27 g/mol
LogP2.03
Rot. Bonds3

About 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile

5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile (PubChem CID 129349436) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile.

Molecular Properties

Compound Name5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile
PubChem CID129349436
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile
SMILESC[C@]1(F)CCCN(C(=O)CCCC#N)C1
InChIInChI=1S/C11H17FN2O/c1-11(12)6-4-8-14(9-11)10(15)5-2-3-7-13/h2-6,8-9H2,1H3/t11-/m0/s1
InChIKeyIFPGLEIAUYORRU-NSHDSACASA-N
XLogP2.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
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 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile?
The IUPAC name of 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile (CID 129349436) is 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile.
What is the SMILES notation for 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile?
The canonical SMILES for 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile is C[C@]1(F)CCCN(C(=O)CCCC#N)C1.
What is the InChIKey of 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile?
The InChIKey is IFPGLEIAUYORRU-NSHDSACASA-N. The full InChI is InChI=1S/C11H17FN2O/c1-11(12)6-4-8-14(9-11)10(15)5-2-3-7-13/h2-6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile?
5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile has a molecular weight of 212.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-fluoro-3-methylpiperidin-1-yl]-5-oxopentanenitrile is sourced from PubChem (CID 129349436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).