4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile

C18H21N3O2 — CID 56815237

IUPAC4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCc1cc(C2CCCN2CCCOc2ccc(C#N)cc2)on1
InChIInChI=1S/C18H21N3O2/c1-14-12-18(23-20-14)17-4-2-9-21(17)10-3-11-22-16-7-5-15(13-19)6-8-16/h5-8,12,17H,2-4,9-11H2,1H3
InChIKeyQKVBIBSKUKHVTG-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.46
Rot. Bonds6

About 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile

4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile (PubChem CID 56815237) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile
PubChem CID56815237
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile
SMILESCc1cc(C2CCCN2CCCOc2ccc(C#N)cc2)on1
InChIInChI=1S/C18H21N3O2/c1-14-12-18(23-20-14)17-4-2-9-21(17)10-3-11-22-16-7-5-15(13-19)6-8-16/h5-8,12,17H,2-4,9-11H2,1H3
InChIKeyQKVBIBSKUKHVTG-UHFFFAOYSA-N
XLogP3.46
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propyl]methanesulfonamide
CID 94200107
(2R)-1-(4-chlorophenoxy)-3-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-2-ol
CID 100837019
5-[1-[2-(3,4-dimethylphenyl)sulfanylethyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 55922158
3-methyl-5-[(2S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95056192
methyl (2S)-1-[3-(4-cyanophenoxy)propyl]pyrrolidine-2-carboxylate
CID 97213800
5-[(2S)-1-benzylpyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 66854958
N-[1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-2-yl]acetamide
CID 69356018
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621
5-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 53034979
5-[(2S)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056201
5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 53096313
3-methyl-5-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 118788668

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile (CID 56815237) is 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile is Cc1cc(C2CCCN2CCCOc2ccc(C#N)cc2)on1.
What is the InChIKey of 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
The InChIKey is QKVBIBSKUKHVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-14-12-18(23-20-14)17-4-2-9-21(17)10-3-11-22-16-7-5-15(13-19)6-8-16/h5-8,12,17H,2-4,9-11H2,1H3.
What are the key properties of 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile?
4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile has a molecular weight of 311.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 56815237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).