4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile

C18H21N3O2 — CID 129476837

IUPAC4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@@H](NC[C@@H]3CCC=CO3)C2=O)cc1
InChIInChI=1S/C18H21N3O2/c19-12-14-6-8-15(9-7-14)21-10-3-5-17(18(21)22)20-13-16-4-1-2-11-23-16/h2,6-9,11,16-17,20H,1,3-5,10,13H2/t16-,17+/m0/s1
InChIKeyYDJDUDNQNHEUOZ-DLBZAZTESA-N
MW311.38 g/mol
LogP2.34
Rot. Bonds4

About 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile

4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile (PubChem CID 129476837) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile
PubChem CID129476837
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC[C@@H](NC[C@@H]3CCC=CO3)C2=O)cc1
InChIInChI=1S/C18H21N3O2/c19-12-14-6-8-15(9-7-14)21-10-3-5-17(18(21)22)20-13-16-4-1-2-11-23-16/h2,6-9,11,16-17,20H,1,3-5,10,13H2/t16-,17+/m0/s1
InChIKeyYDJDUDNQNHEUOZ-DLBZAZTESA-N
XLogP2.34
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile (CID 129476837) is 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC[C@@H](NC[C@@H]3CCC=CO3)C2=O)cc1.
What is the InChIKey of 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile?
The InChIKey is YDJDUDNQNHEUOZ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21N3O2/c19-12-14-6-8-15(9-7-14)21-10-3-5-17(18(21)22)20-13-16-4-1-2-11-23-16/h2,6-9,11,16-17,20H,1,3-5,10,13H2/t16-,17+/m0/s1.
What are the key properties of 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile?
4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile has a molecular weight of 311.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylamino]-2-oxopiperidin-1-yl]benzonitrile is sourced from PubChem (CID 129476837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).