methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate

C20H20N2O4 — CID 132966127

IUPACmethyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCC(c2ccccc2)=N1
InChIInChI=1S/C20H20N2O4/c1-26-19(23)20(13-12-18(21-20)16-10-6-3-7-11-16)17(14-22(24)25)15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3/t17-,20+/m0/s1
InChIKeyAKEYXEQSCDXFEI-FXAWDEMLSA-N
MW352.39 g/mol
LogP3.24
Rot. Bonds6

About methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate

methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate (PubChem CID 132966127) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
PubChem CID132966127
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCC(c2ccccc2)=N1
InChIInChI=1S/C20H20N2O4/c1-26-19(23)20(13-12-18(21-20)16-10-6-3-7-11-16)17(14-22(24)25)15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3/t17-,20+/m0/s1
InChIKeyAKEYXEQSCDXFEI-FXAWDEMLSA-N
XLogP3.24
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.24
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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Related Compounds

tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966135
methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569235
methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569234
methyl (2S)-2-[(1R)-1-cyclopenta-1,3-dien-1-yl-3-oxobutyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 134962875
tert-butyl (1R)-1-[(1S)-2-nitro-1-phenylethyl]-2-oxocyclopentane-1-carboxylate
CID 11631354
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
(2-nitro-1-phenylethyl)benzene
CID 11521460
methyl 1-[(1S)-1-(furan-2-yl)-2-nitroethyl]-2-oxocyclopentane-1-carboxylate
CID 101485455
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 139096106
1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid
CID 21082578
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate (CID 132966127) is methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate is COC(=O)[C@]1([C@@H](C[N+](=O)[O-])c2ccccc2)CCC(c2ccccc2)=N1.
What is the InChIKey of methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is AKEYXEQSCDXFEI-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-26-19(23)20(13-12-18(21-20)16-10-6-3-7-11-16)17(14-22(24)25)15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3/t17-,20+/m0/s1.
What are the key properties of methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate?
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 132966127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).