tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate

C26H44N2O8SSi — CID 86665966

IUPACtert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C(OS(C)(=O)=O)C1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H44N2O8SSi/c1-25(2,3)34-24(30)28-17-21(36-38(8,9)26(4,5)6)22(35-37(7,31)32)20(28)15-16-27-23(29)33-18-19-13-11-10-12-14-19/h10-14,20-22H,15-18H2,1-9H3,(H,27,29)
InChIKeyIMRVJCRWBGMKOE-UHFFFAOYSA-N
MW572.80 g/mol
LogP4.66
Rot. Bonds9

About tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate

tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate (PubChem CID 86665966) has the molecular formula C26H44N2O8SSi and a molecular weight of 572.80 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
PubChem CID86665966
Molecular FormulaC26H44N2O8SSi
Molecular Weight572.80 g/mol
Exact Mass572.26
IUPAC Nametert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C(OS(C)(=O)=O)C1CCNC(=O)OCc1ccccc1
InChIInChI=1S/C26H44N2O8SSi/c1-25(2,3)34-24(30)28-17-21(36-38(8,9)26(4,5)6)22(35-37(7,31)32)20(28)15-16-27-23(29)33-18-19-13-11-10-12-14-19/h10-14,20-22H,15-18H2,1-9H3,(H,27,29)
InChIKeyIMRVJCRWBGMKOE-UHFFFAOYSA-N
XLogP4.66
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.80
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86604954
tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
CID 118488060
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate
CID 139249222
1-O-benzyl 2-O-methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethylpyrrolidine-1,2-dicarboxylate
CID 169225497
benzyl N-[3-[8-[tert-butyl(dimethyl)silyl]oxy-6-azaspiro[2.5]octan-6-yl]propyl]carbamate
CID 66783504
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate (CID 86665966) is tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O[Si](C)(C)C(C)(C)C)C(OS(C)(=O)=O)C1CCNC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is IMRVJCRWBGMKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O8SSi/c1-25(2,3)34-24(30)28-17-21(36-38(8,9)26(4,5)6)22(35-37(7,31)32)20(28)15-16-27-23(29)33-18-19-13-11-10-12-14-19/h10-14,20-22H,15-18H2,1-9H3,(H,27,29).
What are the key properties of tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 572.80 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86665966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).