1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate

C28H39NO5Si — CID 68658534

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)[C@H](CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-20-21(19-29(24(20)25(30)33-7)26(31)34-27(2,3)4)18-28(5,6)35(32,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,20-21,24,32H,18-19H2,1-7H3/t20-,21-,24+/m1/s1
InChIKeyLRRXDGBIKIICJH-LGVFNWMJSA-N
MW497.71 g/mol
LogP3.95
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 68658534) has the molecular formula C28H39NO5Si and a molecular weight of 497.71 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate
PubChem CID68658534
Molecular FormulaC28H39NO5Si
Molecular Weight497.71 g/mol
Exact Mass497.26
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C)[C@H](CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H39NO5Si/c1-20-21(19-29(24(20)25(30)33-7)26(31)34-27(2,3)4)18-28(5,6)35(32,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,20-21,24,32H,18-19H2,1-7H3/t20-,21-,24+/m1/s1
InChIKeyLRRXDGBIKIICJH-LGVFNWMJSA-N
XLogP3.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.71
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate (CID 68658534) is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@H](C)[C@H](CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is LRRXDGBIKIICJH-LGVFNWMJSA-N. The full InChI is InChI=1S/C28H39NO5Si/c1-20-21(19-29(24(20)25(30)33-7)26(31)34-27(2,3)4)18-28(5,6)35(32,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,20-21,24,32H,18-19H2,1-7H3/t20-,21-,24+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 497.71 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-3-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 68658534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).