4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile

C20H27N3O2 — CID 95315374

IUPAC4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CCOc1ccc(C#N)cc1
InChIInChI=1S/C20H27N3O2/c1-2-20(24)23-12-4-6-19(23)18-5-3-11-22(18)13-14-25-17-9-7-16(15-21)8-10-17/h7-10,18-19H,2-6,11-14H2,1H3/t18-,19+/m0/s1
InChIKeyRBCGGIZIDHWPQT-RBUKOAKNSA-N
MW341.45 g/mol
LogP2.80
Rot. Bonds6

About 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile

4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile (PubChem CID 95315374) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile
PubChem CID95315374
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile
SMILESCCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CCOc1ccc(C#N)cc1
InChIInChI=1S/C20H27N3O2/c1-2-20(24)23-12-4-6-19(23)18-5-3-11-22(18)13-14-25-17-9-7-16(15-21)8-10-17/h7-10,18-19H,2-6,11-14H2,1H3/t18-,19+/m0/s1
InChIKeyRBCGGIZIDHWPQT-RBUKOAKNSA-N
XLogP2.80
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-[(2S)-1-[2-(2-fluorophenoxy)ethyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95311251
(2R)-1-[2-(4-cyanophenoxy)ethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 34929966
4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 78942373
2-[4-[2-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetonitrile
CID 95292715
4-[2-(2-ethylazepan-1-yl)ethoxy]benzonitrile
CID 115642546
4-[2-[2-(aminomethyl)pyrrolidin-1-yl]ethoxy]benzonitrile
CID 113284475
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
1-[2-[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 56781703
1-[(2R)-2-[(2R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95346776
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]acetamide
CID 69356018
1-[(2R)-2-[(2S)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 95758515

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile (CID 95315374) is 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile is CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile?
The InChIKey is RBCGGIZIDHWPQT-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-20(24)23-12-4-6-19(23)18-5-3-11-22(18)13-14-25-17-9-7-16(15-21)8-10-17/h7-10,18-19H,2-6,11-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile?
4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile has a molecular weight of 341.45 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S)-2-[(2R)-1-propanoylpyrrolidin-2-yl]pyrrolidin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 95315374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).