4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile

C17H21N3O2 — CID 128980853

IUPAC4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)cc2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C17H21N3O2/c1-13-11-20(15-4-2-14(10-18)3-5-15)12-16(13)17(21)19-6-8-22-9-7-19/h2-5,13,16H,6-9,11-12H2,1H3/t13-,16-/m1/s1
InChIKeyRZPHPPIAPAZSBA-CZUORRHYSA-N
MW299.37 g/mol
LogP1.49
Rot. Bonds2

About 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile

4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 128980853) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
PubChem CID128980853
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)cc2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C17H21N3O2/c1-13-11-20(15-4-2-14(10-18)3-5-15)12-16(13)17(21)19-6-8-22-9-7-19/h2-5,13,16H,6-9,11-12H2,1H3/t13-,16-/m1/s1
InChIKeyRZPHPPIAPAZSBA-CZUORRHYSA-N
XLogP1.49
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile (CID 128980853) is 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile is C[C@@H]1CN(c2ccc(C#N)cc2)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is RZPHPPIAPAZSBA-CZUORRHYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-11-20(15-4-2-14(10-18)3-5-15)12-16(13)17(21)19-6-8-22-9-7-19/h2-5,13,16H,6-9,11-12H2,1H3/t13-,16-/m1/s1.
What are the key properties of 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile?
4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 299.37 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 128980853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).