1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile

C15H20N2O — CID 83851177

IUPAC1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C1C(O)C(C#N)CN1Cc1ccccc1
InChIInChI=1S/C15H20N2O/c1-11(2)14-15(18)13(8-16)10-17(14)9-12-6-4-3-5-7-12/h3-7,11,13-15,18H,9-10H2,1-2H3
InChIKeyQDTRDXNVEUEJJC-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.03
Rot. Bonds3

About 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile

1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile (PubChem CID 83851177) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile
PubChem CID83851177
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile
SMILESCC(C)C1C(O)C(C#N)CN1Cc1ccccc1
InChIInChI=1S/C15H20N2O/c1-11(2)14-15(18)13(8-16)10-17(14)9-12-6-4-3-5-7-12/h3-7,11,13-15,18H,9-10H2,1-2H3
InChIKeyQDTRDXNVEUEJJC-UHFFFAOYSA-N
XLogP2.03
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzyl-2-propan-2-ylpyrrolidin-3-yl)acetonitrile
CID 83851118
1-benzyl-3-hydroxypiperidine-4-carbonitrile;ethane
CID 144887397
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584
(1R)-1-[(2S,3R)-1-benzyl-3-hydroxyazetidin-2-yl]ethane-1,2-diol
CID 56649709
[(2R,4S)-1-benzyl-4-methylpyrrolidin-2-yl]methanol
CID 23248612
(3aR,4R,6aS)-5-benzyl-2-methyl-4-propan-2-yl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 129499498
(3S,3aR,6aS)-2-benzyl-5-phenyl-3-propan-2-yl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15305455
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
(3aS,4S,7S,7aR)-5-benzyl-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carbonitrile
CID 102360788
(3S,6S)-1-benzyl-6-methyl-3,6-dihydro-2H-pyridin-3-ol
CID 11469758
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile
CID 130863192

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile (CID 83851177) is 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile is CC(C)C1C(O)C(C#N)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile?
The InChIKey is QDTRDXNVEUEJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11(2)14-15(18)13(8-16)10-17(14)9-12-6-4-3-5-7-12/h3-7,11,13-15,18H,9-10H2,1-2H3.
What are the key properties of 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile?
1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-5-propan-2-ylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 83851177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).