methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

C22H33NO5Si — CID 176541833

IUPACmethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(COCc2ccccc2)NC(=C=O)C(C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO5Si/c1-16-18(13-24)23-22(20(25)26-5,15-27-14-17-11-9-8-10-12-17)19(16)28-29(6,7)21(2,3)4/h8-12,16,19,23H,14-15H2,1-7H3
InChIKeyMIRSOZVQOYMZKF-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.46
Rot. Bonds7

About methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate

methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (PubChem CID 176541833) has the molecular formula C22H33NO5Si and a molecular weight of 419.59 g/mol. Its IUPAC name is methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
PubChem CID176541833
Molecular FormulaC22H33NO5Si
Molecular Weight419.59 g/mol
Exact Mass419.21
IUPAC Namemethyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(COCc2ccccc2)NC(=C=O)C(C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H33NO5Si/c1-16-18(13-24)23-22(20(25)26-5,15-27-14-17-11-9-8-10-12-17)19(16)28-29(6,7)21(2,3)4/h8-12,16,19,23H,14-15H2,1-7H3
InChIKeyMIRSOZVQOYMZKF-UHFFFAOYSA-N
XLogP3.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
(3R,4S,5S,6R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5-bis(phenylmethoxy)cycloheptan-1-ol
CID 101106224
(4S)-1-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-(phenylmethoxymethyl)pyrrolidin-2-one
CID 11236060
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-(phenylmethoxymethoxy)cyclohex-2-ene-1-carboxylate
CID 10070898
methyl (2R,3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11060198
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
methyl (1S,6R)-1-(phenylmethoxymethyl)-6-trimethylsilyloxycyclohexa-2,4-diene-1-carboxylate
CID 90208872
[(1R,2S,3R,5R,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,4,8-trimethyl-7-oxo-2,6-bis(phenylmethoxy)cyclooctyl] acetate
CID 11285500
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
methyl (1R,2S,6R)-2-(phenylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 98389801

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate (CID 176541833) is methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is COC(=O)C1(COCc2ccccc2)NC(=C=O)C(C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is MIRSOZVQOYMZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5Si/c1-16-18(13-24)23-22(20(25)26-5,15-27-14-17-11-9-8-10-12-17)19(16)28-29(6,7)21(2,3)4/h8-12,16,19,23H,14-15H2,1-7H3.
What are the key properties of methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate?
methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 419.59 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-(oxomethylidene)-2-(phenylmethoxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 176541833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).