dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate

C22H20N2O4 — CID 170847975

IUPACdimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
SMILESCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@](C#N)(C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C22H20N2O4/c1-15-5-9-17(10-6-15)21(13-23,19(25)27-3)22(14-24,20(26)28-4)18-11-7-16(2)8-12-18/h5-12H,1-4H3/t21-,22-/m0/s1
InChIKeyGUGPVHHIXBFQCH-VXKWHMMOSA-N
MW376.41 g/mol
LogP2.87
Rot. Bonds5

About dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate

dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate (PubChem CID 170847975) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
PubChem CID170847975
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namedimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
SMILESCOC(=O)[C@](C#N)(c1ccc(C)cc1)[C@](C#N)(C(=O)OC)c1ccc(C)cc1
InChIInChI=1S/C22H20N2O4/c1-15-5-9-17(10-6-15)21(13-23,19(25)27-3)22(14-24,20(26)28-4)18-11-7-16(2)8-12-18/h5-12H,1-4H3/t21-,22-/m0/s1
InChIKeyGUGPVHHIXBFQCH-VXKWHMMOSA-N
XLogP2.87
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 2-(4-methylphenyl)-2-phenyl-2-sulfanylacetate
CID 87833882
3-hydroxy-2-methyl-3,3-bis(4-methylphenyl)propanenitrile
CID 163818996
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714
methyl 2-amino-3,3-difluoro-2-(4-methylphenyl)propanoate
CID 105486345
methyl 3-(4-tert-butylphenyl)-2-[(4-tert-butylphenyl)methyl]-2-cyanopropanoate
CID 44819689
methyl 4-hydroxy-4-(4-methylphenyl)pent-2-ynoate
CID 139257501
ethyl 3-chloro-2-cyano-2-(methoxyamino)-3-(4-methylphenyl)propanoate
CID 101238046

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate?
The IUPAC name of dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate (CID 170847975) is dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate?
The canonical SMILES for dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate is COC(=O)[C@](C#N)(c1ccc(C)cc1)[C@](C#N)(C(=O)OC)c1ccc(C)cc1.
What is the InChIKey of dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate?
The InChIKey is GUGPVHHIXBFQCH-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-5-9-17(10-6-15)21(13-23,19(25)27-3)22(14-24,20(26)28-4)18-11-7-16(2)8-12-18/h5-12H,1-4H3/t21-,22-/m0/s1.
What are the key properties of dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate?
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate has a molecular weight of 376.41 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate is sourced from PubChem (CID 170847975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).