(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

C19H25N3O3 — CID 87953233

IUPAC(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCCOc1cc(C)c([C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)c(O)c1
InChIInChI=1S/C19H25N3O3/c1-3-25-15-7-12(2)18(17(23)9-15)13-8-16(21-11-13)19(24)22-6-4-5-14(22)10-20/h7,9,13-14,16,21,23H,3-6,8,11H2,1-2H3/t13-,14-,16-/m0/s1
InChIKeyCAVGTEVIAMGUFY-DZKIICNBSA-N
MW343.43 g/mol
LogP2.06
Rot. Bonds4

About (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (PubChem CID 87953233) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
PubChem CID87953233
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
SMILESCCOc1cc(C)c([C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)c(O)c1
InChIInChI=1S/C19H25N3O3/c1-3-25-15-7-12(2)18(17(23)9-15)13-8-16(21-11-13)19(24)22-6-4-5-14(22)10-20/h7,9,13-14,16,21,23H,3-6,8,11H2,1-2H3/t13-,14-,16-/m0/s1
InChIKeyCAVGTEVIAMGUFY-DZKIICNBSA-N
XLogP2.06
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S,4R)-4-(2-hydroxy-6-methyl-4-propan-2-yloxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953694
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethylphenyl]methanesulfonic acid;4-methylbenzenesulfonic acid
CID 87953368
(2S)-1-[(2S,4R)-4-(3-hydroxyphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87954190
[4-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]-3,5-dimethoxyphenyl] 4-methylbenzenesulfonate
CID 87953744
(2S)-1-[(2S,4R)-4-(2,6-difluorophenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87953836
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
CID 87953522
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid;4-methylbenzenesulfonic acid
CID 87953521
4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953283
(2S)-1-[(2S,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;4-methylbenzenesulfonic acid
CID 87953681
(2S)-1-[(3S)-7-propoxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 59996155
(2R)-1-[(3S)-7-[2-(2-ethoxyethoxy)ethoxy]-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carbonitrile
CID 91228353
(2S)-1-[4-(cyclohexylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 67506593

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile (CID 87953233) is (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is CCOc1cc(C)c([C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)c(O)c1.
What is the InChIKey of (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
The InChIKey is CAVGTEVIAMGUFY-DZKIICNBSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-3-25-15-7-12(2)18(17(23)9-15)13-8-16(21-11-13)19(24)22-6-4-5-14(22)10-20/h7,9,13-14,16,21,23H,3-6,8,11H2,1-2H3/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile has a molecular weight of 343.43 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-(4-ethoxy-2-hydroxy-6-methylphenyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 87953233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).