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

C19H18N2O4 — CID 102257815

IUPACmethyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(c2ccc([N+](=O)[O-])cc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-19(18(22)25-2)12-16(13-8-10-15(11-9-13)21(23)24)20-17(19)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1
InChIKeyUMKJBGWRTLMQAE-HKUYNNGSSA-N
MW338.36 g/mol
LogP3.71
Rot. Bonds4

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

methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate (PubChem CID 102257815) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
PubChem CID102257815
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
SMILESCOC(=O)[C@@]1(C)CC(c2ccc([N+](=O)[O-])cc2)=N[C@H]1c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-19(18(22)25-2)12-16(13-8-10-15(11-9-13)21(23)24)20-17(19)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1
InChIKeyUMKJBGWRTLMQAE-HKUYNNGSSA-N
XLogP3.71
TPSA81.80 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 ≤ 53.71
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

methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371696
6-(4-nitrophenyl)-8-phenyl-2-oxa-7-azaspiro[4.4]non-7-en-1-one
CID 5324023
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate
CID 101031531
methyl (2R,4R,5S)-5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)-2-phenyl-1,3-oxazolidine-5-carboxylate
CID 132536195
methyl (4S,5S)-5-methyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
CID 10685281
formaldehyde;bis(1-nitro-4-phenylbenzene)
CID 174842779
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
methyl 1-[1-(4-nitrophenyl)-3-phenylpyrazol-5-yl]cyclopropane-1-carboxylate
CID 139219175
(4R,5S)-4-methyl-2-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 15896957
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
1-[(3S)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7088903

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate?
The IUPAC name of methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate (CID 102257815) is methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate is COC(=O)[C@@]1(C)CC(c2ccc([N+](=O)[O-])cc2)=N[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate?
The InChIKey is UMKJBGWRTLMQAE-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-19(18(22)25-2)12-16(13-8-10-15(11-9-13)21(23)24)20-17(19)14-6-4-3-5-7-14/h3-11,17H,12H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate?
methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 102257815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).