[diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate

C19H24BNO3 — CID 71068491

IUPAC[diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate
SMILESCOB(OC)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C19H24BNO3/c1-22-20(23-2)24-19(18-14-9-15-21-18,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18,21H,9,14-15H2,1-2H3/t18-/m0/s1
InChIKeyKNGLCKCHXQCPJX-SFHVURJKSA-N
MW325.22 g/mol
LogP2.98
Rot. Bonds7

About [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate

[diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate (PubChem CID 71068491) has the molecular formula C19H24BNO3 and a molecular weight of 325.22 g/mol. Its IUPAC name is [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate.

Molecular Properties

Compound Name[diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate
PubChem CID71068491
Molecular FormulaC19H24BNO3
Molecular Weight325.22 g/mol
Exact Mass325.18
IUPAC Name[diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate
SMILESCOB(OC)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C19H24BNO3/c1-22-20(23-2)24-19(18-14-9-15-21-18,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18,21H,9,14-15H2,1-2H3/t18-/m0/s1
InChIKeyKNGLCKCHXQCPJX-SFHVURJKSA-N
XLogP2.98
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate?
The IUPAC name of [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate (CID 71068491) is [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate.
What is the SMILES notation for [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate?
The canonical SMILES for [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate is COB(OC)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1.
What is the InChIKey of [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate?
The InChIKey is KNGLCKCHXQCPJX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24BNO3/c1-22-20(23-2)24-19(18-14-9-15-21-18,16-10-5-3-6-11-16)17-12-7-4-8-13-17/h3-8,10-13,18,21H,9,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate?
[diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate has a molecular weight of 325.22 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [diphenyl-[(2S)-pyrrolidin-2-yl]methyl] dimethyl borate is sourced from PubChem (CID 71068491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).