5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile

C17H21N3O3 — CID 172582773

IUPAC5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc([C@@H]2CCON2C(=O)C2CCC(CO)CC2)c1
InChIInChI=1S/C17H21N3O3/c18-8-13-7-15(10-19-9-13)16-5-6-23-20(16)17(22)14-3-1-12(11-21)2-4-14/h7,9-10,12,14,16,21H,1-6,11H2/t12?,14?,16-/m0/s1
InChIKeyQDWQNAQCFLUBKO-PXCJXSSVSA-N
MW315.37 g/mol
LogP1.96
Rot. Bonds3

About 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile

5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile (PubChem CID 172582773) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
PubChem CID172582773
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc([C@@H]2CCON2C(=O)C2CCC(CO)CC2)c1
InChIInChI=1S/C17H21N3O3/c18-8-13-7-15(10-19-9-13)16-5-6-23-20(16)17(22)14-3-1-12(11-21)2-4-14/h7,9-10,12,14,16,21H,1-6,11H2/t12?,14?,16-/m0/s1
InChIKeyQDWQNAQCFLUBKO-PXCJXSSVSA-N
XLogP1.96
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile (CID 172582773) is 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile is N#Cc1cncc([C@@H]2CCON2C(=O)C2CCC(CO)CC2)c1.
What is the InChIKey of 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
The InChIKey is QDWQNAQCFLUBKO-PXCJXSSVSA-N. The full InChI is InChI=1S/C17H21N3O3/c18-8-13-7-15(10-19-9-13)16-5-6-23-20(16)17(22)14-3-1-12(11-21)2-4-14/h7,9-10,12,14,16,21H,1-6,11H2/t12?,14?,16-/m0/s1.
What are the key properties of 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile?
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile has a molecular weight of 315.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 172582773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).