(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C28H39NO5Si — CID 67058431

IUPAC(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@](C)(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@]1(C)C(=O)O
InChIInChI=1S/C28H39NO5Si/c1-25(2,3)33-24(32)29-20-27(7,19-28(29,8)23(30)31)34-35(26(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3,(H,30,31)/t27-,28-/m0/s1
InChIKeyGTGQEMOBXANFSN-NSOVKSMOSA-N
MW497.71 g/mol
LogP4.81
Rot. Bonds5

About (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67058431) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67058431
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Name(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@](C)(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@]1(C)C(=O)O
InChIInChI=1S/C28H39NO5Si/c1-25(2,3)33-24(32)29-20-27(7,19-28(29,8)23(30)31)34-35(26(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3,(H,30,31)/t27-,28-/m0/s1
InChIKeyGTGQEMOBXANFSN-NSOVKSMOSA-N
XLogP4.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2'S,3S)-2'-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 123634212
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
4-benzyl-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 123621487
tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11351099
tert-butyl 4-[1-[tert-butyl(diphenyl)silyl]carbonylcyclopropyl]-2,2-dimethylpiperazine-1-carboxylate
CID 175575330
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypiperidine-1-carboxylate
CID 11431341
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
tert-butyl (2R,3R,4R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11296899
tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidine-1-carboxylate
CID 131747989
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 178077601
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67058431) is (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@](C)(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GTGQEMOBXANFSN-NSOVKSMOSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-25(2,3)33-24(32)29-20-27(7,19-28(29,8)23(30)31)34-35(26(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18H,19-20H2,1-8H3,(H,30,31)/t27-,28-/m0/s1.
What are the key properties of (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 497.71 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67058431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).