5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile

C14H17FN2O2 — CID 128983271

IUPAC5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C[C@@H](F)C[C@H]2CO)cc1C#N
InChIInChI=1S/C14H17FN2O2/c1-19-14-3-2-10(4-11(14)6-16)7-17-8-12(15)5-13(17)9-18/h2-4,12-13,18H,5,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyDCETWEKAKCIXOE-STQMWFEESA-N
MW264.30 g/mol
LogP1.47
Rot. Bonds4

About 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile

5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 128983271) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID128983271
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2C[C@@H](F)C[C@H]2CO)cc1C#N
InChIInChI=1S/C14H17FN2O2/c1-19-14-3-2-10(4-11(14)6-16)7-17-8-12(15)5-13(17)9-18/h2-4,12-13,18H,5,7-9H2,1H3/t12-,13-/m0/s1
InChIKeyDCETWEKAKCIXOE-STQMWFEESA-N
XLogP1.47
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
5-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 65344235
[(2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol
CID 128983320
5-[(2,3-dimethylthiomorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 115752781
5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 65340682
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344113
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128982960

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile (CID 128983271) is 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile is COc1ccc(CN2C[C@@H](F)C[C@H]2CO)cc1C#N.
What is the InChIKey of 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is DCETWEKAKCIXOE-STQMWFEESA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-19-14-3-2-10(4-11(14)6-16)7-17-8-12(15)5-13(17)9-18/h2-4,12-13,18H,5,7-9H2,1H3/t12-,13-/m0/s1.
What are the key properties of 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 264.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 128983271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).