3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile

C10H15FN2O — CID 147911086

IUPAC3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC1(C)C[C@H](F)CN(C(=O)CC#N)C1
InChIInChI=1S/C10H15FN2O/c1-10(2)5-8(11)6-13(7-10)9(14)3-4-12/h8H,3,5-7H2,1-2H3/t8-/m0/s1
InChIKeyIGDKDMHYWVZKEO-QMMMGPOBSA-N
MW198.24 g/mol
LogP1.50
Rot. Bonds1

About 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile

3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 147911086) has the molecular formula C10H15FN2O and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID147911086
Molecular FormulaC10H15FN2O
Molecular Weight198.24 g/mol
Exact Mass198.12
IUPAC Name3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC1(C)C[C@H](F)CN(C(=O)CC#N)C1
InChIInChI=1S/C10H15FN2O/c1-10(2)5-8(11)6-13(7-10)9(14)3-4-12/h8H,3,5-7H2,1-2H3/t8-/m0/s1
InChIKeyIGDKDMHYWVZKEO-QMMMGPOBSA-N
XLogP1.50
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile (CID 147911086) is 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile is CC1(C)C[C@H](F)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is IGDKDMHYWVZKEO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15FN2O/c1-10(2)5-8(11)6-13(7-10)9(14)3-4-12/h8H,3,5-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 198.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-fluoro-3,3-dimethylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 147911086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).