methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate

C24H24N2O4 — CID 169096892

IUPACmethyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2cccc3ccccc23)[C@@](C)([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C24H24N2O4/c1-23(22(27)30-3)20(17-11-5-4-6-12-17)24(2,26(28)29)21(25-23)19-15-9-13-16-10-7-8-14-18(16)19/h4-15,20-21,25H,1-3H3/t20-,21+,23+,24+/m1/s1
InChIKeyOSGJCGOFVZTIJP-KJBBBAAKSA-N
MW404.47 g/mol
LogP4.24
Rot. Bonds4

About methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate

methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate (PubChem CID 169096892) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate
PubChem CID169096892
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namemethyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C)N[C@@H](c2cccc3ccccc23)[C@@](C)([N+](=O)[O-])[C@@H]1c1ccccc1
InChIInChI=1S/C24H24N2O4/c1-23(22(27)30-3)20(17-11-5-4-6-12-17)24(2,26(28)29)21(25-23)19-15-9-13-16-10-7-8-14-18(16)19/h4-15,20-21,25H,1-3H3/t20-,21+,23+,24+/m1/s1
InChIKeyOSGJCGOFVZTIJP-KJBBBAAKSA-N
XLogP4.24
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.24
H-Bond Donors ≤ 51
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 (2S,3R,4S,5S)-5-(4-methoxyphenyl)-2,4-dimethyl-4-nitro-3-phenylpyrrolidine-2-carboxylate
CID 169096898
cis-dimethyl (2R,3S)-2-naphthalen-1-yl-3-nitrocyclopropane-1,1-dicarboxylate
CID 101418219
cis-methyl (1S,2S)-1-methyl-2-naphthalen-1-ylcyclopropane-1-carboxylate
CID 11184053
dimethyl 2-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 132540327
1-[(1S)-2-naphthalen-1-yl-1-nitrocyclopropyl]ethanone
CID 102350204
methyl (2S,3S,4S,5S)-3-(4-ethoxyphenyl)-2-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 169096890
6,6-dimethyl-2-naphthalen-1-yl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decane
CID 1421460
1-[(1S,2R)-2-[(1R,2S)-2-naphthalen-1-yl-1-nitrocyclopropyl]-2-nitrocyclopropyl]naphthalene
CID 101168615
cis-dimethyl (2S,3R)-2-(benzenesulfonyl)-2-cyano-3-naphthalen-1-ylcyclopropane-1,1-dicarboxylate
CID 122201867
methyl (2S,4R)-2-hydroxy-4-phenyl-3,4-dihydrobenzo[h]chromene-2-carboxylate
CID 56931553
dimethyl 2,3-dimethyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 14062338
dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-3-phenyl-2-propyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 174540404

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate (CID 169096892) is methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@]1(C)N[C@@H](c2cccc3ccccc23)[C@@](C)([N+](=O)[O-])[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is OSGJCGOFVZTIJP-KJBBBAAKSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-23(22(27)30-3)20(17-11-5-4-6-12-17)24(2,26(28)29)21(25-23)19-15-9-13-16-10-7-8-14-18(16)19/h4-15,20-21,25H,1-3H3/t20-,21+,23+,24+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-2,4-dimethyl-5-naphthalen-1-yl-4-nitro-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 169096892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).