methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate

C20H22N2O5 — CID 102319428

IUPACmethyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O5/c1-12-4-6-14(7-5-12)17-19(22(24)25)16(18(21-17)20(23)27-3)13-8-10-15(26-2)11-9-13/h4-11,16-19,21H,1-3H3/t16-,17+,18-,19+/m1/s1
InChIKeyWIHRSOGKGLPXQZ-HCXYKTFWSA-N
MW370.41 g/mol
LogP2.62
Rot. Bonds5

About methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate

methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate (PubChem CID 102319428) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
PubChem CID102319428
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H22N2O5/c1-12-4-6-14(7-5-12)17-19(22(24)25)16(18(21-17)20(23)27-3)13-8-10-15(26-2)11-9-13/h4-11,16-19,21H,1-3H3/t16-,17+,18-,19+/m1/s1
InChIKeyWIHRSOGKGLPXQZ-HCXYKTFWSA-N
XLogP2.62
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 135027092
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
methyl (2S,3R,4S,5S)-3-(furan-2-yl)-4-nitro-5-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 102396649
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
methyl (2R,3R,4S,5S)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 132543775
methyl (2S,3R,4S,5R)-4-benzoyl-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 44597701
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
(4-nitro-3,5-diphenylpyrrolidin-2-yl)-phenylmethanone
CID 164666937
methyl (2S,3R,4S,5R)-4-nitro-3-pentyl-5-phenylpyrrolidine-2-carboxylate
CID 134943790

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate (CID 102319428) is methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate is COC(=O)[C@@H]1N[C@@H](c2ccc(C)cc2)[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate?
The InChIKey is WIHRSOGKGLPXQZ-HCXYKTFWSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-12-4-6-14(7-5-12)17-19(22(24)25)16(18(21-17)20(23)27-3)13-8-10-15(26-2)11-9-13/h4-11,16-19,21H,1-3H3/t16-,17+,18-,19+/m1/s1.
What are the key properties of methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate?
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate is sourced from PubChem (CID 102319428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).