(3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile

C13H16N2 — CID 129415806

IUPAC(3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile
SMILESCCc1ccc([C@H]2CNC[C@H]2C#N)cc1
InChIInChI=1S/C13H16N2/c1-2-10-3-5-11(6-4-10)13-9-15-8-12(13)7-14/h3-6,12-13,15H,2,8-9H2,1H3/t12-,13-/m1/s1
InChIKeyIUFKSZCTVSOPAA-CHWSQXEVSA-N
MW200.28 g/mol
LogP2.08
Rot. Bonds2

About (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile

(3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile (PubChem CID 129415806) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile
PubChem CID129415806
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name(3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile
SMILESCCc1ccc([C@H]2CNC[C@H]2C#N)cc1
InChIInChI=1S/C13H16N2/c1-2-10-3-5-11(6-4-10)13-9-15-8-12(13)7-14/h3-6,12-13,15H,2,8-9H2,1H3/t12-,13-/m1/s1
InChIKeyIUFKSZCTVSOPAA-CHWSQXEVSA-N
XLogP2.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile
CID 129493041
4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
CID 121199405
(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
CID 129493162
(3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine
CID 129493276
(3R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylic acid
CID 46839530
3-(4-ethylphenyl)-4-methylpiperidine
CID 66273597
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate
CID 129369498
4-(3-bromophenyl)pyrrolidine-3-carbonitrile
CID 131149410
3-(4-fluorophenyl)piperidine-4-carbonitrile
CID 117167987
4-(4-ethylphenyl)-3-methylpiperidine
CID 66279272
1-(2-chlorocyclopropyl)-4-ethylbenzene
CID 154973164

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile (CID 129415806) is (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile is CCc1ccc([C@H]2CNC[C@H]2C#N)cc1.
What is the InChIKey of (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile?
The InChIKey is IUFKSZCTVSOPAA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H16N2/c1-2-10-3-5-11(6-4-10)13-9-15-8-12(13)7-14/h3-6,12-13,15H,2,8-9H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile?
(3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile has a molecular weight of 200.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129415806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).