(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile

C13H16N2O — CID 129493041

IUPAC(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile
SMILESCCOc1ccc([C@@H]2CNC[C@H]2C#N)cc1
InChIInChI=1S/C13H16N2O/c1-2-16-12-5-3-10(4-6-12)13-9-15-8-11(13)7-14/h3-6,11,13,15H,2,8-9H2,1H3/t11-,13+/m1/s1
InChIKeyDMLKHJRPBMCSBK-YPMHNXCESA-N
MW216.28 g/mol
LogP1.91
Rot. Bonds3

About (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile

(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile (PubChem CID 129493041) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile
PubChem CID129493041
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile
SMILESCCOc1ccc([C@@H]2CNC[C@H]2C#N)cc1
InChIInChI=1S/C13H16N2O/c1-2-16-12-5-3-10(4-6-12)13-9-15-8-11(13)7-14/h3-6,11,13,15H,2,8-9H2,1H3/t11-,13+/m1/s1
InChIKeyDMLKHJRPBMCSBK-YPMHNXCESA-N
XLogP1.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile
CID 129415806
(3R,4R)-4-(4-ethoxyphenyl)pyrrolidin-3-amine
CID 129359671
(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
CID 129493162
(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile
CID 129463067
[3-(4-ethoxyphenyl)piperidin-4-yl]methanol
CID 117000508
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
4-(4-ethoxyphenyl)piperidine
CID 21495191
5-(4-ethoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 153372270
4-(4-ethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4626184
2-(4-ethoxyphenyl)cyclohexan-1-amine
CID 62800786
(3S,4S)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine
CID 124705549
3-(4-ethoxyphenyl)-2-ethylcyclobutan-1-ol
CID 81416198

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile (CID 129493041) is (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile is CCOc1ccc([C@@H]2CNC[C@H]2C#N)cc1.
What is the InChIKey of (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile?
The InChIKey is DMLKHJRPBMCSBK-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-16-12-5-3-10(4-6-12)13-9-15-8-11(13)7-14/h3-6,11,13,15H,2,8-9H2,1H3/t11-,13+/m1/s1.
What are the key properties of (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile?
(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129493041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).