2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate

C23H30N2O5Si — CID 10623077

IUPAC2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc([C@H]2CCN(c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)OCC[Si](C)(C)C)cc1
InChIInChI=1S/C23H30N2O5Si/c1-29-20-11-5-17(6-12-20)21-13-14-24(18-7-9-19(10-8-18)25(27)28)22(21)23(26)30-15-16-31(2,3)4/h5-12,21-22H,13-16H2,1-4H3/t21-,22-/m1/s1
InChIKeyLMWVHPKURFEBML-FGZHOGPDSA-N
MW442.59 g/mol
LogP4.85
Rot. Bonds8

About 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate

2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 10623077) has the molecular formula C23H30N2O5Si and a molecular weight of 442.59 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID10623077
Molecular FormulaC23H30N2O5Si
Molecular Weight442.59 g/mol
Exact Mass442.19
IUPAC Name2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate
SMILESCOc1ccc([C@H]2CCN(c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)OCC[Si](C)(C)C)cc1
InChIInChI=1S/C23H30N2O5Si/c1-29-20-11-5-17(6-12-20)21-13-14-24(18-7-9-19(10-8-18)25(27)28)22(21)23(26)30-15-16-31(2,3)4/h5-12,21-22H,13-16H2,1-4H3/t21-,22-/m1/s1
InChIKeyLMWVHPKURFEBML-FGZHOGPDSA-N
XLogP4.85
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1-methyl-3-(4-nitrophenyl)imidazolidine
CID 86073103
ethyl (4R,5R)-3-(4-methoxyphenyl)-2,2-dimethyl-4-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 11211739
ethyl 4-(4-methoxyphenyl)-2,2-dimethyl-3-(4-nitrophenyl)-1,3-oxazolidine-5-carboxylate
CID 101100111
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553461
5-(4-methoxyphenyl)-3,4-dimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 134940970
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699690
(4-methoxyphenyl)-[(1S,2R,3S,4R)-3-(4-nitrophenyl)-2-bicyclo[2.2.1]heptanyl]methanone
CID 101136006
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
[4-(4-methoxybenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1147872
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-2H-azirine
CID 102257808
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate (CID 10623077) is 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate is COc1ccc([C@H]2CCN(c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)OCC[Si](C)(C)C)cc1.
What is the InChIKey of 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is LMWVHPKURFEBML-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H30N2O5Si/c1-29-20-11-5-17(6-12-20)21-13-14-24(18-7-9-19(10-8-18)25(27)28)22(21)23(26)30-15-16-31(2,3)4/h5-12,21-22H,13-16H2,1-4H3/t21-,22-/m1/s1.
What are the key properties of 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate?
2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 442.59 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2R,3R)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10623077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).