dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate

C22H18Cl2N2O4 — CID 11453600

IUPACdimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(N)[C@@](C#N)(C(=O)OC)[C@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2N2O4/c1-29-20(27)17-16(12-3-7-14(23)8-4-12)18(13-5-9-15(24)10-6-13)22(11-25,19(17)26)21(28)30-2/h3-10,16,18H,26H2,1-2H3/t16-,18+,22-/m0/s1
InChIKeyCSYVIHULWSCYHL-CECAUBDESA-N
MW445.30 g/mol
LogP3.94
Rot. Bonds4

About dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate

dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate (PubChem CID 11453600) has the molecular formula C22H18Cl2N2O4 and a molecular weight of 445.30 g/mol. Its IUPAC name is dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
PubChem CID11453600
Molecular FormulaC22H18Cl2N2O4
Molecular Weight445.30 g/mol
Exact Mass444.06
IUPAC Namedimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(N)[C@@](C#N)(C(=O)OC)[C@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H18Cl2N2O4/c1-29-20(27)17-16(12-3-7-14(23)8-4-12)18(13-5-9-15(24)10-6-13)22(11-25,19(17)26)21(28)30-2/h3-10,16,18H,26H2,1-2H3/t16-,18+,22-/m0/s1
InChIKeyCSYVIHULWSCYHL-CECAUBDESA-N
XLogP3.94
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate with MolForge

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Related Compounds

dipropan-2-yl (3R,4R,5R)-2-amino-3-cyano-4,5-bis(4-methylphenyl)cyclopentene-1,3-dicarboxylate
CID 101197151
diethyl (3R,4R,5R)-2-amino-3-cyano-4,5-bis[4-(trifluoromethyl)phenyl]cyclopentene-1,3-dicarboxylate
CID 10875220
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
dimethyl 2,4-bis(4-chlorophenyl)-3-cyano-6-oxopiperidine-3,5-dicarboxylate
CID 139267485
dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate
CID 177448369
methyl 3-amino-1-(4-chlorophenyl)-1-cyano-4-fluoroindene-2-carboxylate
CID 3699409
2-O-ethyl 7-O-methyl 6-amino-5,7-dicyano-8-(3,4-dichlorophenyl)-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
CID 44614241
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
2-O-ethyl 7-O-methyl 6-amino-8-(4-bromophenyl)-5,7-dicyano-1,3,8,8a-tetrahydroisoquinoline-2,7-dicarboxylate
CID 44614240
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901940
dimethyl 3-(4-chloro-2-fluorophenyl)-2,2-dicyanocyclopropane-1,1-dicarboxylate
CID 91694225

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate?
The IUPAC name of dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate (CID 11453600) is dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate is COC(=O)C1=C(N)[C@@](C#N)(C(=O)OC)[C@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate?
The InChIKey is CSYVIHULWSCYHL-CECAUBDESA-N. The full InChI is InChI=1S/C22H18Cl2N2O4/c1-29-20(27)17-16(12-3-7-14(23)8-4-12)18(13-5-9-15(24)10-6-13)22(11-25,19(17)26)21(28)30-2/h3-10,16,18H,26H2,1-2H3/t16-,18+,22-/m0/s1.
What are the key properties of dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate?
dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate has a molecular weight of 445.30 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S,5S)-2-amino-4,5-bis(4-chlorophenyl)-3-cyanocyclopentene-1,3-dicarboxylate is sourced from PubChem (CID 11453600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).