dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate

C21H20N2O7 — CID 162406946

IUPACdimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)=N[C@H](c2ccc(OC)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C21H20N2O7/c1-28-15-10-6-13(7-11-15)19-17(21(25)30-3)16(20(24)29-2)18(22-19)12-4-8-14(9-5-12)23(26)27/h4-11,16-17,19H,1-3H3/t16-,17-,19+/m0/s1
InChIKeyIWCHGWCQDKFFNH-JENIJYKNSA-N
MW412.40 g/mol
LogP2.73
Rot. Bonds6

About dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate

dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate (PubChem CID 162406946) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
PubChem CID162406946
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Namedimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)=N[C@H](c2ccc(OC)cc2)[C@H]1C(=O)OC
InChIInChI=1S/C21H20N2O7/c1-28-15-10-6-13(7-11-15)19-17(21(25)30-3)16(20(24)29-2)18(22-19)12-4-8-14(9-5-12)23(26)27/h4-11,16-17,19H,1-3H3/t16-,17-,19+/m0/s1
InChIKeyIWCHGWCQDKFFNH-JENIJYKNSA-N
XLogP2.73
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(4-nitrophenyl)-4,5-dihydropyrimidine-5-carboxylate
CID 56982430
1-[(4R,5S)-5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-4,5-dihydroimidazol-1-yl]-2-methylpropan-1-one
CID 10238844
methyl (4S,5S)-2-(4-methoxyphenyl)-5-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11406425
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
N-[2-(4-methoxyphenyl)-5-nitrophenyl]acetamide
CID 102103939
5-(4-methoxyphenyl)-3,4-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 134940970
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate (CID 162406946) is dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate is COC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)=N[C@H](c2ccc(OC)cc2)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is IWCHGWCQDKFFNH-JENIJYKNSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-28-15-10-6-13(7-11-15)19-17(21(25)30-3)16(20(24)29-2)18(22-19)12-4-8-14(9-5-12)23(26)27/h4-11,16-17,19H,1-3H3/t16-,17-,19+/m0/s1.
What are the key properties of dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate?
dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,3S,4S)-2-(4-methoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 162406946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).