1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate

C28H37NO5Si — CID 68658539

IUPAC1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCOC(=O)C1=C(C)[C@H](CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO5Si/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/h8-17,21,32H,18-19H2,1-7H3/t21-/m1/s1
InChIKeyCRAHEWVDYRHPNR-OAQYLSRUSA-N
MW495.69 g/mol
LogP4.22
Rot. Bonds6

About 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate (PubChem CID 68658539) has the molecular formula C28H37NO5Si and a molecular weight of 495.69 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
PubChem CID68658539
Molecular FormulaC28H37NO5Si
Molecular Weight495.69 g/mol
Exact Mass495.24
IUPAC Name1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCOC(=O)C1=C(C)[C@H](CC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H37NO5Si/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/h8-17,21,32H,18-19H2,1-7H3/t21-/m1/s1
InChIKeyCRAHEWVDYRHPNR-OAQYLSRUSA-N
XLogP4.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.69
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate (CID 68658539) is 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate is COC(=O)C1=C(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 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate?
The InChIKey is CRAHEWVDYRHPNR-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H37NO5Si/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/h8-17,21,32H,18-19H2,1-7H3/t21-/m1/s1.
What are the key properties of 1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate has a molecular weight of 495.69 g/mol, XLogP of 4.22, 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 5-O-methyl (3S)-3-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate is sourced from PubChem (CID 68658539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).