2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile

C16H23N3O — CID 72880204

IUPAC2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(N2CC(C)(C)[C@@](C)(O)C2)n1
InChIInChI=1S/C16H23N3O/c1-11(2)13-7-6-12(8-17)14(18-13)19-9-15(3,4)16(5,20)10-19/h6-7,11,20H,9-10H2,1-5H3/t16-/m0/s1
InChIKeyHNKHKLQNWJZFIB-INIZCTEOSA-N
MW273.38 g/mol
LogP2.67
Rot. Bonds2

About 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile

2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile (PubChem CID 72880204) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
PubChem CID72880204
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(N2CC(C)(C)[C@@](C)(O)C2)n1
InChIInChI=1S/C16H23N3O/c1-11(2)13-7-6-12(8-17)14(18-13)19-9-15(3,4)16(5,20)10-19/h6-7,11,20H,9-10H2,1-5H3/t16-/m0/s1
InChIKeyHNKHKLQNWJZFIB-INIZCTEOSA-N
XLogP2.67
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-Dimethyl-2-(pyrrolidin-1-yl)nicotinonitrile
CID 892982
2-((2-Hydroxyethyl)(methyl)amino)-4-methyl-6-(pyrrolidin-1-yl)nicotinonitrile
CID 53368505
2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-6-methylnicotinonitrile
CID 72911674
6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]nicotinonitrile
CID 72908914
6-(3-Ethyl-3-hydroxyazetidin-1-yl)pyridine-2-carbonitrile
CID 65928140
6-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 70708398
2-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile
CID 70716588
2-[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-5,6-dimethylnicotinonitrile
CID 70742733
2-[(3R*,4R*)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-4,6-dimethylnicotinonitrile
CID 70765411
2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyridine-4-carbonitrile
CID 104969574
2-[[(2S)-3-(dimethylamino)-2-hydroxypropyl]amino]-6-propan-2-ylpyridine-3-carbonitrile
CID 125445568
2-[(3-Hydroxy-2,2-dimethylpropyl)(methyl)amino]-6-isopropylnicotinonitrile
CID 129615433

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile (CID 72880204) is 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile is CC(C)c1ccc(C#N)c(N2CC(C)(C)[C@@](C)(O)C2)n1.
What is the InChIKey of 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is HNKHKLQNWJZFIB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O/c1-11(2)13-7-6-12(8-17)14(18-13)19-9-15(3,4)16(5,20)10-19/h6-7,11,20H,9-10H2,1-5H3/t16-/m0/s1.
What are the key properties of 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile?
2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 72880204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).