3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile

C12H13FN2O2 — CID 79411069

IUPAC3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C12H13FN2O2/c13-10-2-1-8(4-14)3-9(10)5-15-6-11(16)12(17)7-15/h1-3,11-12,16-17H,5-7H2/t11-,12+
InChIKeyPLTADBWBVNPXLD-TXEJJXNPSA-N
MW236.25 g/mol
LogP0.23
Rot. Bonds2

About 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile

3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 79411069) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
PubChem CID79411069
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CN2C[C@@H](O)[C@@H](O)C2)c1
InChIInChI=1S/C12H13FN2O2/c13-10-2-1-8(4-14)3-9(10)5-15-6-11(16)12(17)7-15/h1-3,11-12,16-17H,5-7H2/t11-,12+
InChIKeyPLTADBWBVNPXLD-TXEJJXNPSA-N
XLogP0.23
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
2-[1-[(5-cyano-2-fluorophenyl)methyl]azetidin-3-yl]acetic acid
CID 64615910
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
CID 106669441
3-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzonitrile
CID 62205553
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4-fluorobenzonitrile
CID 102682837
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile (CID 79411069) is 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CN2C[C@@H](O)[C@@H](O)C2)c1.
What is the InChIKey of 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile?
The InChIKey is PLTADBWBVNPXLD-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-10-2-1-8(4-14)3-9(10)5-15-6-11(16)12(17)7-15/h1-3,11-12,16-17H,5-7H2/t11-,12+.
What are the key properties of 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile?
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 236.25 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 79411069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).