[(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide

C18H34BNO2Si — CID 139060971

IUPAC[(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide
SMILES[BH3-][N@+]1(Cc2ccccc2)C[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H34BNO2Si/c1-18(2,3)23(4,5)22-17-13-20(19,12-16(17)14-21)11-15-9-7-6-8-10-15/h6-10,16-17,21H,11-14H2,1-5,19H3/t16-,17-,20+/m0/s1
InChIKeyJKYDUWDSXHDEIT-ABSDTBQOSA-N
MW335.37 g/mol
LogP2.30
Rot. Bonds5

About [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide

[(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide (PubChem CID 139060971) has the molecular formula C18H34BNO2Si and a molecular weight of 335.37 g/mol. Its IUPAC name is [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide.

Molecular Properties

Compound Name[(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide
PubChem CID139060971
Molecular FormulaC18H34BNO2Si
Molecular Weight335.37 g/mol
Exact Mass335.25
IUPAC Name[(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide
SMILES[BH3-][N@+]1(Cc2ccccc2)C[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H34BNO2Si/c1-18(2,3)23(4,5)22-17-13-20(19,12-16(17)14-21)11-15-9-7-6-8-10-15/h6-10,16-17,21H,11-14H2,1-5,19H3/t16-,17-,20+/m0/s1
InChIKeyJKYDUWDSXHDEIT-ABSDTBQOSA-N
XLogP2.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide?
The IUPAC name of [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide (CID 139060971) is [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide.
What is the SMILES notation for [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide?
The canonical SMILES for [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide is [BH3-][N@+]1(Cc2ccccc2)C[C@@H](CO)[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide?
The InChIKey is JKYDUWDSXHDEIT-ABSDTBQOSA-N. The full InChI is InChI=1S/C18H34BNO2Si/c1-18(2,3)23(4,5)22-17-13-20(19,12-16(17)14-21)11-15-9-7-6-8-10-15/h6-10,16-17,21H,11-14H2,1-5,19H3/t16-,17-,20+/m0/s1.
What are the key properties of [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide?
[(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide has a molecular weight of 335.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)pyrrolidin-1-ium-1-yl]boranuide is sourced from PubChem (CID 139060971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).