4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile

C12H14N2O — CID 78930300

IUPAC4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@@H](O)C2)cc1
InChIInChI=1S/C12H14N2O/c13-7-10-1-3-11(4-2-10)8-14-6-5-12(15)9-14/h1-4,12,15H,5-6,8-9H2/t12-/m1/s1
InChIKeyHMOUQMPABXBVFZ-GFCCVEGCSA-N
MW202.26 g/mol
LogP1.12
Rot. Bonds2

About 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile

4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 78930300) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
PubChem CID78930300
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC[C@@H](O)C2)cc1
InChIInChI=1S/C12H14N2O/c13-7-10-1-3-11(4-2-10)8-14-6-5-12(15)9-14/h1-4,12,15H,5-6,8-9H2/t12-/m1/s1
InChIKeyHMOUQMPABXBVFZ-GFCCVEGCSA-N
XLogP1.12
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 62942831
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
4-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311190
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-ol
CID 129494089
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
(3S)-1-[(3-bromo-4-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103917989

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile (CID 78930300) is 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC[C@@H](O)C2)cc1.
What is the InChIKey of 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is HMOUQMPABXBVFZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14N2O/c13-7-10-1-3-11(4-2-10)8-14-6-5-12(15)9-14/h1-4,12,15H,5-6,8-9H2/t12-/m1/s1.
What are the key properties of 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile?
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 78930300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).