(3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile

C19H25N3O2 — CID 97340968

IUPAC(3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile
SMILESC[C@@H]1CN(C(=O)[C@@H](CC#N)c2ccccc2)C[C@@H]1N1CCOCC1
InChIInChI=1S/C19H25N3O2/c1-15-13-22(14-18(15)21-9-11-24-12-10-21)19(23)17(7-8-20)16-5-3-2-4-6-16/h2-6,15,17-18H,7,9-14H2,1H3/t15-,17+,18+/m1/s1
InChIKeyRSFYPJNNZKUOQZ-NJAFHUGGSA-N
MW327.43 g/mol
LogP1.86
Rot. Bonds4

About (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile

(3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile (PubChem CID 97340968) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile.

Molecular Properties

Compound Name(3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile
PubChem CID97340968
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile
SMILESC[C@@H]1CN(C(=O)[C@@H](CC#N)c2ccccc2)C[C@@H]1N1CCOCC1
InChIInChI=1S/C19H25N3O2/c1-15-13-22(14-18(15)21-9-11-24-12-10-21)19(23)17(7-8-20)16-5-3-2-4-6-16/h2-6,15,17-18H,7,9-14H2,1H3/t15-,17+,18+/m1/s1
InChIKeyRSFYPJNNZKUOQZ-NJAFHUGGSA-N
XLogP1.86
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile?
The IUPAC name of (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile (CID 97340968) is (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile.
What is the SMILES notation for (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile?
The canonical SMILES for (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile is C[C@@H]1CN(C(=O)[C@@H](CC#N)c2ccccc2)C[C@@H]1N1CCOCC1.
What is the InChIKey of (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile?
The InChIKey is RSFYPJNNZKUOQZ-NJAFHUGGSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-15-13-22(14-18(15)21-9-11-24-12-10-21)19(23)17(7-8-20)16-5-3-2-4-6-16/h2-6,15,17-18H,7,9-14H2,1H3/t15-,17+,18+/m1/s1.
What are the key properties of (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile?
(3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile has a molecular weight of 327.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3R,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-4-oxo-3-phenylbutanenitrile is sourced from PubChem (CID 97340968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).