2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile

C21H30N2O2 — CID 129484122

IUPAC2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccccc1CN1CCC[C@@H]1[C@@H]1COCC[C@]1(C)O
InChIInChI=1S/C21H30N2O2/c1-20(2,15-22)17-8-5-4-7-16(17)13-23-11-6-9-19(23)18-14-25-12-10-21(18,3)24/h4-5,7-8,18-19,24H,6,9-14H2,1-3H3/t18-,19+,21-/m0/s1
InChIKeyNEWDPNIYSCQOON-ZVDOUQERSA-N
MW342.48 g/mol
LogP3.24
Rot. Bonds4

About 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile

2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile (PubChem CID 129484122) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
PubChem CID129484122
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccccc1CN1CCC[C@@H]1[C@@H]1COCC[C@]1(C)O
InChIInChI=1S/C21H30N2O2/c1-20(2,15-22)17-8-5-4-7-16(17)13-23-11-6-9-19(23)18-14-25-12-10-21(18,3)24/h4-5,7-8,18-19,24H,6,9-14H2,1-3H3/t18-,19+,21-/m0/s1
InChIKeyNEWDPNIYSCQOON-ZVDOUQERSA-N
XLogP3.24
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile (CID 129484122) is 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccccc1CN1CCC[C@@H]1[C@@H]1COCC[C@]1(C)O.
What is the InChIKey of 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is NEWDPNIYSCQOON-ZVDOUQERSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-20(2,15-22)17-8-5-4-7-16(17)13-23-11-6-9-19(23)18-14-25-12-10-21(18,3)24/h4-5,7-8,18-19,24H,6,9-14H2,1-3H3/t18-,19+,21-/m0/s1.
What are the key properties of 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 342.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 129484122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).