1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile

C15H20N2O — CID 83851179

IUPAC1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile
SMILESCC1C(C#N)C(O)C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C15H20N2O/c1-11-13(9-16)14(18)15(2,3)17(11)10-12-7-5-4-6-8-12/h4-8,11,13-14,18H,10H2,1-3H3
InChIKeyWYRDYRAIDPXNTI-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.17
Rot. Bonds2

About 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile

1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile (PubChem CID 83851179) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile
PubChem CID83851179
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile
SMILESCC1C(C#N)C(O)C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C15H20N2O/c1-11-13(9-16)14(18)15(2,3)17(11)10-12-7-5-4-6-8-12/h4-8,11,13-14,18H,10H2,1-3H3
InChIKeyWYRDYRAIDPXNTI-UHFFFAOYSA-N
XLogP2.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-benzyl-2-methylpyrrolidine-3-carbonitrile
CID 130863192
1-benzyl-2,2-dimethylpyrrolidin-3-ol
CID 83848241
1-benzyl-2,2-dimethylpiperidine-4-carbonitrile
CID 117020253
1-benzyl-3-hydroxypiperidine-4-carbonitrile;ethane
CID 144887397
1-benzyl-6,6-dimethylpiperidine-3-carbonitrile
CID 117021153
(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
[(2S)-1-benzyl-3,3-dimethylaziridin-2-yl]-phenylmethanone
CID 101178309
(3R,4S,5S)-1-benzyl-4,5-dimethylpyrrolidin-3-ol
CID 118651472
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
(2S,3S)-1-benzyl-2,3-dimethylazetidin-3-ol
CID 10774084
1-benzylazetidine-3-carbonitrile
CID 19814762
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
CID 155294397

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile?
The IUPAC name of 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile (CID 83851179) is 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile?
The canonical SMILES for 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile is CC1C(C#N)C(O)C(C)(C)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile?
The InChIKey is WYRDYRAIDPXNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-13(9-16)14(18)15(2,3)17(11)10-12-7-5-4-6-8-12/h4-8,11,13-14,18H,10H2,1-3H3.
What are the key properties of 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile?
1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-2,5,5-trimethylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 83851179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).