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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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).