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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Related Compounds

[(2S,4R)-4-fluoro-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 120949392
[(2R,4R)-1-(2-ethylphenyl)sulfonyl-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110876197
[(2S,4R)-4-fluoro-1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 120949422
2-[2-[[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 128982302
[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42168637
[(2S,4R)-1-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 167983038
2-[2-[[(2R)-2-[(3R,4S)-4-hydroxy-4-methyloxan-3-yl]pyrrolidin-1-yl]methyl]phenyl]-2-methylpropanenitrile
CID 129484122
[(2S,4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 120929180
methyl 4-[[2-(trifluoromethyl)phenyl]methyl]morpholine-3-carboxylate
CID 115670698
[(2S,4R)-4-fluoro-1-(3-fluoro-2-pyridinyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 120929256
2-[4-[(2S,4S)-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carbonyl]piperazin-1-yl]benzonitrile
CID 25119967
(2S,4S)-N-(3-ethylphenyl)-4-fluoro-2-(morpholine-4-carbonyl)pyrrolidine-1-carboxamide
CID 110876045

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).