3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile

C14H16N2O — CID 116988496

IUPAC3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile
SMILESN#CC1(c2ccc(C3CCNC3)cc2)COC1
InChIInChI=1S/C14H16N2O/c15-8-14(9-17-10-14)13-3-1-11(2-4-13)12-5-6-16-7-12/h1-4,12,16H,5-7,9-10H2
InChIKeyFCAKIXNGVNEVHG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.56
Rot. Bonds2

About 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile

3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile (PubChem CID 116988496) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile
PubChem CID116988496
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile
SMILESN#CC1(c2ccc(C3CCNC3)cc2)COC1
InChIInChI=1S/C14H16N2O/c15-8-14(9-17-10-14)13-3-1-11(2-4-13)12-5-6-16-7-12/h1-4,12,16H,5-7,9-10H2
InChIKeyFCAKIXNGVNEVHG-UHFFFAOYSA-N
XLogP1.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-piperidin-4-ylphenyl)oxetane-3-carbonitrile
CID 116988102
1-(4-cyclopropylphenyl)cyclopentane-1-carbonitrile
CID 117047053
(3S)-3-(4-chlorophenyl)pyrrolidine;hydrochloride
CID 71742220
(3R)-3-(4-fluorophenyl)oxane-3-carbonitrile
CID 125450406
4-[4-(oxetan-3-yl)phenyl]piperidine
CID 83836156
3-(2,3-dihydro-1H-inden-5-yl)oxetane-3-carbonitrile
CID 116873126
ethane;3-phenylpyrrolidine
CID 91032726
4-pyrrolidin-3-ylbenzaldehyde
CID 84766958
3-thiophen-3-ylpyrrolidine;hydrochloride
CID 169498224
(3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 71742225
2-(4-pyrrolidin-3-ylphenyl)pyrrolidine
CID 116988431
3-[4-[cyclopropyl(difluoro)methyl]phenyl]pyrrolidine
CID 116992340

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile?
The IUPAC name of 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile (CID 116988496) is 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile is N#CC1(c2ccc(C3CCNC3)cc2)COC1.
What is the InChIKey of 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile?
The InChIKey is FCAKIXNGVNEVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c15-8-14(9-17-10-14)13-3-1-11(2-4-13)12-5-6-16-7-12/h1-4,12,16H,5-7,9-10H2.
What are the key properties of 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile?
3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile has a molecular weight of 228.29 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-3-ylphenyl)oxetane-3-carbonitrile is sourced from PubChem (CID 116988496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).