benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate

About benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate

benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 140780197) has the molecular formula C29H37BrFN3O4Si and a molecular weight of 618.62 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name	benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
PubChem CID	140780197
Molecular Formula	C29H37BrFN3O4Si
Molecular Weight	618.62 g/mol
Exact Mass	617.17
IUPAC Name	benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
SMILES	CC(C)(C)[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(=O)Cn1cnc2c(F)c(Br)ccc21
InChI	InChI=1S/C29H37BrFN3O4Si/c1-29(2,3)39(4,5)38-25-12-9-15-34(28(36)37-18-20-10-7-6-8-11-20)24(25)16-21(35)17-33-19-32-27-23(33)14-13-22(30)26(27)31/h6-8,10-11,13-14,19,24-25H,9,12,15-18H2,1-5H3/t24-,25+/m1/s1
InChIKey	VFZPSBDUYIHVID-RPBOFIJWSA-N
XLogP	7.09
TPSA	73.66 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 140780197) is benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is CC(C)(C)[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(=O)Cn1cnc2c(F)c(Br)ccc21.

What is the InChIKey of benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The InChIKey is VFZPSBDUYIHVID-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H37BrFN3O4Si/c1-29(2,3)39(4,5)38-25-12-9-15-34(28(36)37-18-20-10-7-6-8-11-20)24(25)16-21(35)17-33-19-32-27-23(33)14-13-22(30)26(27)31/h6-8,10-11,13-14,19,24-25H,9,12,15-18H2,1-5H3/t24-,25+/m1/s1.

What are the key properties of benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 618.62 g/mol, XLogP of 7.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3S)-2-[3-(5-bromo-4-fluorobenzimidazol-1-yl)-2-oxopropyl]-3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 140780197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).