methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate

C20H18N4O2 — CID 135026537

IUPACmethyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccnc1
InChIInChI=1S/C20H18N4O2/c1-13-5-7-14(8-6-13)18-20(11-21,12-22)16(15-4-3-9-23-10-15)17(24-18)19(25)26-2/h3-10,16-18,24H,1-2H3/t16-,17+,18-/m0/s1
InChIKeyGJAVSQGNXJINAK-KSZLIROESA-N
MW346.39 g/mol
LogP2.39
Rot. Bonds3

About methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate

methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate (PubChem CID 135026537) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate
PubChem CID135026537
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Namemethyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccnc1
InChIInChI=1S/C20H18N4O2/c1-13-5-7-14(8-6-13)18-20(11-21,12-22)16(15-4-3-9-23-10-15)17(24-18)19(25)26-2/h3-10,16-18,24H,1-2H3/t16-,17+,18-/m0/s1
InChIKeyGJAVSQGNXJINAK-KSZLIROESA-N
XLogP2.39
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
trans-methyl (1R,2R)-2-pyridin-3-ylcyclopropane-1-carboxylate
CID 118994202
2-(adamantane-1-carbonyl)-3-pyridin-3-ylcyclopropane-1,1-dicarbonitrile
CID 56691774
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
methyl (2'R,3R,3'R,5'R)-5'-(4-methoxyphenyl)-3'-(4-methylphenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 139065311
dimethyl (3R,4S,6R)-5,5-dicyano-2-hydroxy-4-(4-methylphenyl)-6-naphthalen-1-ylcyclohexene-1,3-dicarboxylate
CID 98151221
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
(2R,3R,8aS)-6-acetyl-1,1-dicyano-2-pyridin-3-yl-3,8a-dihydro-2H-indolizine-3-carboxamide
CID 11835776
3-O-methyl 5-O-propan-2-yl (4R)-2,6-dimethyl-4-pyridin-3-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7809389
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate (CID 135026537) is methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)C(C#N)(C#N)[C@H]1c1cccnc1.
What is the InChIKey of methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate?
The InChIKey is GJAVSQGNXJINAK-KSZLIROESA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13-5-7-14(8-6-13)18-20(11-21,12-22)16(15-4-3-9-23-10-15)17(24-18)19(25)26-2/h3-10,16-18,24H,1-2H3/t16-,17+,18-/m0/s1.
What are the key properties of methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate?
methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-pyridin-3-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 135026537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).