methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate

C18H14ClN3O2S — CID 132547614

IUPACmethyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2cccs2)C(C#N)(C#N)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-17(23)15-14(11-4-6-12(19)7-5-11)18(9-20,10-21)16(22-15)13-3-2-8-25-13/h2-8,14-16,22H,1H3/t14-,15+,16-/m0/s1
InChIKeyGEPNSBQECGLWHZ-XHSDSOJGSA-N
MW371.85 g/mol
LogP3.40
Rot. Bonds3

About methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate

methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate (PubChem CID 132547614) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate
PubChem CID132547614
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Namemethyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2cccs2)C(C#N)(C#N)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O2S/c1-24-17(23)15-14(11-4-6-12(19)7-5-11)18(9-20,10-21)16(22-15)13-3-2-8-25-13/h2-8,14-16,22H,1H3/t14-,15+,16-/m0/s1
InChIKeyGEPNSBQECGLWHZ-XHSDSOJGSA-N
XLogP3.40
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R)-4-(4-chlorobenzoyl)-3-methyl-5-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 134959644
(2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249219
tert-butyl (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249271
rac-(2R,3R,4R,5S)-3-(4-bromo-thiophen-2-yl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid tert-butyl ester
CID 67297136
3-(4-Bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 67367092
(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 87288264
(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 87344765
tert-butyl (2R,3R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 163525778
ethyl (2R,3R,5R)-4,4-dicyano-3-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylate
CID 132547612
methyl (2R,3R,5S)-4,4-dicyano-5-(4-methylphenyl)-3-thiophen-2-ylpyrrolidine-2-carboxylate
CID 135026539
tert-butyl (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 58270202
(2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 58270230

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate (CID 132547614) is methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@@H](c2cccs2)C(C#N)(C#N)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate?
The InChIKey is GEPNSBQECGLWHZ-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c1-24-17(23)15-14(11-4-6-12(19)7-5-11)18(9-20,10-21)16(22-15)13-3-2-8-25-13/h2-8,14-16,22H,1H3/t14-,15+,16-/m0/s1.
What are the key properties of methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate?
methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate has a molecular weight of 371.85 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,5R)-3-(4-chlorophenyl)-4,4-dicyano-5-thiophen-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 132547614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).