2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile

C22H24N2O2 — CID 163394278

IUPAC2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile
SMILESC[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)[C@@H](CC#N)C1=O
InChIInChI=1S/C22H24N2O2/c1-17(19-10-6-3-7-11-19)24-14-20(21(12-13-23)22(24)25)16-26-15-18-8-4-2-5-9-18/h2-11,17,20-21H,12,14-16H2,1H3/t17-,20-,21-/m1/s1
InChIKeyURXOKSXHVNEZDA-DUXKGJEZSA-N
MW348.45 g/mol
LogP3.95
Rot. Bonds7

About 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile

2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 163394278) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile
PubChem CID163394278
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile
SMILESC[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)[C@@H](CC#N)C1=O
InChIInChI=1S/C22H24N2O2/c1-17(19-10-6-3-7-11-19)24-14-20(21(12-13-23)22(24)25)16-26-15-18-8-4-2-5-9-18/h2-11,17,20-21H,12,14-16H2,1H3/t17-,20-,21-/m1/s1
InChIKeyURXOKSXHVNEZDA-DUXKGJEZSA-N
XLogP3.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile with MolForge

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Related Compounds

(2S)-1-[(1S)-1-phenylethyl]-2-(phenylmethoxymethyl)aziridine
CID 10869250
2-[(3R,4S)-3-hydroxy-1-(1-phenylethyl)piperidin-4-yl]acetonitrile
CID 134280560
3-(hydroxymethyl)-1-(1-phenylethyl)-4-prop-2-enylpyrrolidin-2-one
CID 143715115
2-[(4R)-4-(hydroxymethyl)-5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 163846032
methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 11088469
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
benzyl (5S,6S)-5-benzyl-6-ethyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10344050
(5S)-5-(phenylmethoxymethyl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 13339835
(3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 154429024
2-[(1R,2R,3R,5S)-3,5-diacetyl-2-(phenylmethoxymethyl)cyclopentyl]acetonitrile
CID 22797253
(4R)-3-(ethylperoxymethyl)-4-[1-(hydroxymethyl)cyclopropyl]-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 88588041
3-hydroxy-1-[(1R)-1-phenylethyl]-4-propan-2-ylpyrrolidin-2-one
CID 58335409

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile (CID 163394278) is 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile is C[C@H](c1ccccc1)N1C[C@H](COCc2ccccc2)[C@@H](CC#N)C1=O.
What is the InChIKey of 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is URXOKSXHVNEZDA-DUXKGJEZSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-17(19-10-6-3-7-11-19)24-14-20(21(12-13-23)22(24)25)16-26-15-18-8-4-2-5-9-18/h2-11,17,20-21H,12,14-16H2,1H3/t17-,20-,21-/m1/s1.
What are the key properties of 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile?
2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-2-oxo-1-[(1R)-1-phenylethyl]-4-(phenylmethoxymethyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 163394278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).