2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile

C20H27N3O3 — CID 172899024

IUPAC2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile
SMILESCO[C@H](C)C(=O)N1CCCC(C2CN(Cc3ccc(O)c(C#N)c3)C2)C1
InChIInChI=1S/C20H27N3O3/c1-14(26-2)20(25)23-7-3-4-16(13-23)18-11-22(12-18)10-15-5-6-19(24)17(8-15)9-21/h5-6,8,14,16,18,24H,3-4,7,10-13H2,1-2H3/t14-,16?/m1/s1
InChIKeyWZPVTTMGCUSCQY-IURRXHLWSA-N
MW357.45 g/mol
LogP1.97
Rot. Bonds5

About 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile

2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 172899024) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile
PubChem CID172899024
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile
SMILESCO[C@H](C)C(=O)N1CCCC(C2CN(Cc3ccc(O)c(C#N)c3)C2)C1
InChIInChI=1S/C20H27N3O3/c1-14(26-2)20(25)23-7-3-4-16(13-23)18-11-22(12-18)10-15-5-6-19(24)17(8-15)9-21/h5-6,8,14,16,18,24H,3-4,7,10-13H2,1-2H3/t14-,16?/m1/s1
InChIKeyWZPVTTMGCUSCQY-IURRXHLWSA-N
XLogP1.97
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile (CID 172899024) is 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile is CO[C@H](C)C(=O)N1CCCC(C2CN(Cc3ccc(O)c(C#N)c3)C2)C1.
What is the InChIKey of 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile?
The InChIKey is WZPVTTMGCUSCQY-IURRXHLWSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(26-2)20(25)23-7-3-4-16(13-23)18-11-22(12-18)10-15-5-6-19(24)17(8-15)9-21/h5-6,8,14,16,18,24H,3-4,7,10-13H2,1-2H3/t14-,16?/m1/s1.
What are the key properties of 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile?
2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 357.45 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[3-[1-[(2R)-2-methoxypropanoyl]piperidin-3-yl]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 172899024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).