(4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine

C13H20BNO — CID 11241404

IUPAC(4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine
SMILESCCCCB1N[C@@H](C)[C@@H](c2ccccc2)O1
InChIInChI=1S/C13H20BNO/c1-3-4-10-14-15-11(2)13(16-14)12-8-6-5-7-9-12/h5-9,11,13,15H,3-4,10H2,1-2H3/t11-,13-/m0/s1
InChIKeyLXWVPXKWXLRFRF-AAEUAGOBSA-N
MW217.12 g/mol
LogP3.02
Rot. Bonds4

About (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine

(4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine (PubChem CID 11241404) has the molecular formula C13H20BNO and a molecular weight of 217.12 g/mol. Its IUPAC name is (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name(4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine
PubChem CID11241404
Molecular FormulaC13H20BNO
Molecular Weight217.12 g/mol
Exact Mass217.16
IUPAC Name(4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine
SMILESCCCCB1N[C@@H](C)[C@@H](c2ccccc2)O1
InChIInChI=1S/C13H20BNO/c1-3-4-10-14-15-11(2)13(16-14)12-8-6-5-7-9-12/h5-9,11,13,15H,3-4,10H2,1-2H3/t11-,13-/m0/s1
InChIKeyLXWVPXKWXLRFRF-AAEUAGOBSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 53.02
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 (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine?
The IUPAC name of (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine (CID 11241404) is (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine.
What is the SMILES notation for (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine?
The canonical SMILES for (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine is CCCCB1N[C@@H](C)[C@@H](c2ccccc2)O1.
What is the InChIKey of (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine?
The InChIKey is LXWVPXKWXLRFRF-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H20BNO/c1-3-4-10-14-15-11(2)13(16-14)12-8-6-5-7-9-12/h5-9,11,13,15H,3-4,10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine?
(4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine has a molecular weight of 217.12 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-butyl-4-methyl-5-phenyl-1,3,2-oxazaborolidine is sourced from PubChem (CID 11241404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).