methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate

C19H18N2O4 — CID 101242657

IUPACmethyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](C)[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O4/c1-13-12-17(19(22)25-2)20(18(13)14-6-4-3-5-7-14)15-8-10-16(11-9-15)21(23)24/h3-13,18H,1-2H3/t13-,18-/m1/s1
InChIKeySBHXATZNJMIALB-FZKQIMNGSA-N
MW338.36 g/mol
LogP3.85
Rot. Bonds4

About methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate

methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate (PubChem CID 101242657) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate
PubChem CID101242657
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate
SMILESCOC(=O)C1=C[C@@H](C)[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O4/c1-13-12-17(19(22)25-2)20(18(13)14-6-4-3-5-7-14)15-8-10-16(11-9-15)21(23)24/h3-13,18H,1-2H3/t13-,18-/m1/s1
InChIKeySBHXATZNJMIALB-FZKQIMNGSA-N
XLogP3.85
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate?
The IUPAC name of methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate (CID 101242657) is methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate is COC(=O)C1=C[C@@H](C)[C@H](c2ccccc2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate?
The InChIKey is SBHXATZNJMIALB-FZKQIMNGSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-12-17(19(22)25-2)20(18(13)14-6-4-3-5-7-14)15-8-10-16(11-9-15)21(23)24/h3-13,18H,1-2H3/t13-,18-/m1/s1.
What are the key properties of methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate?
methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-methyl-1-(4-nitrophenyl)-2-phenyl-2,3-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 101242657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).