(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate

C20H30N2O6Si — CID 154478975

IUPAC(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@](C)(C=O)C1
InChIInChI=1S/C20H30N2O6Si/c1-19(2,3)29(5,6)28-17-11-20(4,14-23)21(12-17)18(24)27-13-15-7-9-16(10-8-15)22(25)26/h7-10,14,17H,11-13H2,1-6H3/t17-,20+/m1/s1
InChIKeyMZWSUKABYNIQEC-XLIONFOSSA-N
MW422.55 g/mol
LogP4.29
Rot. Bonds6

About (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate

(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate (PubChem CID 154478975) has the molecular formula C20H30N2O6Si and a molecular weight of 422.55 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
PubChem CID154478975
Molecular FormulaC20H30N2O6Si
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Name(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@](C)(C=O)C1
InChIInChI=1S/C20H30N2O6Si/c1-19(2,3)29(5,6)28-17-11-20(4,14-23)21(12-17)18(24)27-13-15-7-9-16(10-8-15)22(25)26/h7-10,14,17H,11-13H2,1-6H3/t17-,20+/m1/s1
InChIKeyMZWSUKABYNIQEC-XLIONFOSSA-N
XLogP4.29
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 88524516
(4-nitrophenyl)methyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-nitrosopyrrolidine-1-carboxylate
CID 57102713
(4-nitrophenyl)methyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2,2-dimethylhydrazinyl)ethyl]pyrrolidine-1-carboxylate
CID 18641471
(4-nitrophenyl)methyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxyethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 22874036
(4-nitrophenyl)methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]-4,5-dihydroimidazole-1-carboxylate
CID 18638798
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(pyridin-4-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 57258346
(4-nitrophenyl)methyl (2S,4R)-2-[4-(acetyloxymethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 57006913
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-hydroxy-2-oxo-1H-imidazol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 57093515
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[4-(hydroxymethyl)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 57323164
2-[(2R,4R)-2-formyl-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 57026767
(4-nitrophenyl)methyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 19990951
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-hydroxy-2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]pyrrolidine-1-carboxylate
CID 10768778

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate (CID 154478975) is (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@](C)(C=O)C1.
What is the InChIKey of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate?
The InChIKey is MZWSUKABYNIQEC-XLIONFOSSA-N. The full InChI is InChI=1S/C20H30N2O6Si/c1-19(2,3)29(5,6)28-17-11-20(4,14-23)21(12-17)18(24)27-13-15-7-9-16(10-8-15)22(25)26/h7-10,14,17H,11-13H2,1-6H3/t17-,20+/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate?
(4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formyl-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154478975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).