ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate

C22H17Cl2N3O3 — CID 24798988

IUPACethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)NC(=O)[C@H](C#N)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O3/c1-2-30-21(29)22(12-26)18(13-3-7-15(23)8-4-13)17(11-25)20(28)27-19(22)14-5-9-16(24)10-6-14/h3-10,17-19H,2H2,1H3,(H,27,28)/t17-,18-,19-,22+/m1/s1
InChIKeyUHGJIMXCOJXDJJ-YXTQBTIXSA-N
MW442.30 g/mol
LogP4.16
Rot. Bonds4

About ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate

ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate (PubChem CID 24798988) has the molecular formula C22H17Cl2N3O3 and a molecular weight of 442.30 g/mol. Its IUPAC name is ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate
PubChem CID24798988
Molecular FormulaC22H17Cl2N3O3
Molecular Weight442.30 g/mol
Exact Mass441.06
IUPAC Nameethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)NC(=O)[C@H](C#N)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H17Cl2N3O3/c1-2-30-21(29)22(12-26)18(13-3-7-15(23)8-4-13)17(11-25)20(28)27-19(22)14-5-9-16(24)10-6-14/h3-10,17-19H,2H2,1H3,(H,27,28)/t17-,18-,19-,22+/m1/s1
InChIKeyUHGJIMXCOJXDJJ-YXTQBTIXSA-N
XLogP4.16
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate with MolForge

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Related Compounds

dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
CID 139267485
ethyl (1S,2S,6S)-2-(4-chlorophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 102597373
ethyl (1R,2S,3R)-2-(4-chlorophenyl)-1-cyano-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124748065
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-(4-chlorophenyl)sulfonyl-1-cyanocyclopropane-1-carboxylate
CID 124747878
ethyl 3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 3519627
ethyl (1R,2S,3R,8aS)-3,6-dicarbamoyl-2-(4-chlorophenyl)-1-cyano-3,8a-dihydro-2H-indolizine-1-carboxylate
CID 100852852
ethyl (1R,2S,3S,10bS)-3-[(4-chlorophenyl)carbamoyl]-1-cyano-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 41066645
ethyl (1R,2R,3S)-1-cyano-2-ethylsulfonyl-3-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 124746934
ethyl (3R,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363281
ethyl (3S,4S)-4-(4-chlorophenyl)-3-cyano-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carboxylate
CID 1363284
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
ethyl (1R,2S,3R)-1-cyano-2-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124745064

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate (CID 24798988) is ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate is CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)NC(=O)[C@H](C#N)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate?
The InChIKey is UHGJIMXCOJXDJJ-YXTQBTIXSA-N. The full InChI is InChI=1S/C22H17Cl2N3O3/c1-2-30-21(29)22(12-26)18(13-3-7-15(23)8-4-13)17(11-25)20(28)27-19(22)14-5-9-16(24)10-6-14/h3-10,17-19H,2H2,1H3,(H,27,28)/t17-,18-,19-,22+/m1/s1.
What are the key properties of ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate?
ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate has a molecular weight of 442.30 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S,5S)-2,4-bis(4-chlorophenyl)-3,5-dicyano-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 24798988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).