2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile

C20H26FN3O2 — CID 120963335

IUPAC2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccccc1CN1C[C@H](F)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C20H26FN3O2/c1-20(2,14-22)17-6-4-3-5-15(17)12-24-13-16(21)11-18(24)19(25)23-7-9-26-10-8-23/h3-6,16,18H,7-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyOULVOTCKUUOKRE-AEFFLSMTSA-N
MW359.45 g/mol
LogP2.26
Rot. Bonds4

About 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile

2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile (PubChem CID 120963335) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
PubChem CID120963335
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccccc1CN1C[C@H](F)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C20H26FN3O2/c1-20(2,14-22)17-6-4-3-5-15(17)12-24-13-16(21)11-18(24)19(25)23-7-9-26-10-8-23/h3-6,16,18H,7-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyOULVOTCKUUOKRE-AEFFLSMTSA-N
XLogP2.26
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile (CID 120963335) is 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccccc1CN1C[C@H](F)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
The InChIKey is OULVOTCKUUOKRE-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-20(2,14-22)17-6-4-3-5-15(17)12-24-13-16(21)11-18(24)19(25)23-7-9-26-10-8-23/h3-6,16,18H,7-13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile?
2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile has a molecular weight of 359.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,4R)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 120963335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).