2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile

C18H26N2O2 — CID 128982302

IUPAC2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCOC[C@@H]1C[C@H](OC)CN1Cc1ccccc1C(C)(C)C#N
InChIInChI=1S/C18H26N2O2/c1-18(2,13-19)17-8-6-5-7-14(17)10-20-11-16(22-4)9-15(20)12-21-3/h5-8,15-16H,9-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyHFNDHQZHWHJFDZ-HOTGVXAUSA-N
MW302.42 g/mol
LogP2.72
Rot. Bonds6

About 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile

2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile (PubChem CID 128982302) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
PubChem CID128982302
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCOC[C@@H]1C[C@H](OC)CN1Cc1ccccc1C(C)(C)C#N
InChIInChI=1S/C18H26N2O2/c1-18(2,13-19)17-8-6-5-7-14(17)10-20-11-16(22-4)9-15(20)12-21-3/h5-8,15-16H,9-12H2,1-4H3/t15-,16-/m0/s1
InChIKeyHFNDHQZHWHJFDZ-HOTGVXAUSA-N
XLogP2.72
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128982340
4-[4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylpyrazol-3-yl]benzonitrile
CID 154807275
2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 120963335
5-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-phenyltetrazole
CID 128982309
3-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 167919502
1-tert-butyl-4-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]triazole
CID 128980052
4-[[2-(2-cyanopropan-2-yl)phenyl]methyl]piperazine-1-sulfonamide
CID 71915398
(2S,4R)-1-benzyl-2-(fluoromethyl)-4-methoxypyrrolidine
CID 135010272
2-methyl-2-[2-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]phenyl]propanenitrile
CID 75392464
4-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-pyrazole
CID 128978591
2-[[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-5-(2-methylphenyl)-1,3-oxazole
CID 154745361
2-[4-[[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methyl]phenyl]benzonitrile
CID 167966270

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile (CID 128982302) is 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile is COC[C@@H]1C[C@H](OC)CN1Cc1ccccc1C(C)(C)C#N.
What is the InChIKey of 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is HFNDHQZHWHJFDZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,13-19)17-8-6-5-7-14(17)10-20-11-16(22-4)9-15(20)12-21-3/h5-8,15-16H,9-12H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 302.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 128982302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).