dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate

C22H28NO6+ — CID 7354003

IUPACdimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C=C([NH+]2CCOCC2)[C@H](C(=O)OC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H27NO6/c1-14-13-17(23-9-11-29-12-10-23)20(22(25)28-4)19(18(14)21(24)27-3)15-5-7-16(26-2)8-6-15/h5-8,13,19-20H,9-12H2,1-4H3/p+1/t19-,20-/m0/s1
InChIKeyGLTUDPWHBQWERP-PMACEKPBSA-O
MW402.47 g/mol
LogP0.87
Rot. Bonds5

About dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 7354003) has the molecular formula C22H28NO6+ and a molecular weight of 402.47 g/mol. Its IUPAC name is dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID7354003
Molecular FormulaC22H28NO6+
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Namedimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(C)C=C([NH+]2CCOCC2)[C@H](C(=O)OC)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H27NO6/c1-14-13-17(23-9-11-29-12-10-23)20(22(25)28-4)19(18(14)21(24)27-3)15-5-7-16(26-2)8-6-15/h5-8,13,19-20H,9-12H2,1-4H3/p+1/t19-,20-/m0/s1
InChIKeyGLTUDPWHBQWERP-PMACEKPBSA-O
XLogP0.87
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-methyl-2-(4-methylphenyl)-6-morpholin-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate
CID 14983954
dimethyl (4R)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6925959
methyl (5R,6S)-5-(4-methoxyphenyl)-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
CID 101267772
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
methyl (4S,7R)-4,7-bis(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968776
methyl (4S)-6-[(4-methoxyphenoxy)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457559
methyl (4S)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810966
methyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7457251
ethane;4-(4-methoxyphenyl)morpholin-4-ium
CID 143568777
methyl (4R,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7313048
methyl 1-methoxy-4-(4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 126643590

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate (CID 7354003) is dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=C(C)C=C([NH+]2CCOCC2)[C@H](C(=O)OC)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is GLTUDPWHBQWERP-PMACEKPBSA-O. The full InChI is InChI=1S/C22H27NO6/c1-14-13-17(23-9-11-29-12-10-23)20(22(25)28-4)19(18(14)21(24)27-3)15-5-7-16(26-2)8-6-15/h5-8,13,19-20H,9-12H2,1-4H3/p+1/t19-,20-/m0/s1.
What are the key properties of dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 402.47 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S)-2-(4-methoxyphenyl)-4-methyl-6-morpholin-4-ium-4-ylcyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 7354003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).