tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate

C31H42BNO6 — CID 66833293

IUPACtert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCCCB2OC(C)(C)C(C)(C)O2)C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C31H42BNO6/c1-29(2,3)37-28(35)33-24(20-14-15-21-32-38-30(4,5)31(6,7)39-32)27(34)36-26(23-18-12-9-13-19-23)25(33)22-16-10-8-11-17-22/h8-13,16-19,24-26H,14-15,20-21H2,1-7H3/t24-,25-,26+/m1/s1
InChIKeyDPEHLLVXDRGPSJ-CYXNTTPDSA-N
MW535.49 g/mol
LogP6.89
Rot. Bonds7

About tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate

tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate (PubChem CID 66833293) has the molecular formula C31H42BNO6 and a molecular weight of 535.49 g/mol. Its IUPAC name is tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate
PubChem CID66833293
Molecular FormulaC31H42BNO6
Molecular Weight535.49 g/mol
Exact Mass535.31
IUPAC Nametert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CCCCB2OC(C)(C)C(C)(C)O2)C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C31H42BNO6/c1-29(2,3)37-28(35)33-24(20-14-15-21-32-38-30(4,5)31(6,7)39-32)27(34)36-26(23-18-12-9-13-19-23)25(33)22-16-10-8-11-17-22/h8-13,16-19,24-26H,14-15,20-21H2,1-7H3/t24-,25-,26+/m1/s1
InChIKeyDPEHLLVXDRGPSJ-CYXNTTPDSA-N
XLogP6.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.49
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate (CID 66833293) is tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1[C@H](CCCCB2OC(C)(C)C(C)(C)O2)C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate?
The InChIKey is DPEHLLVXDRGPSJ-CYXNTTPDSA-N. The full InChI is InChI=1S/C31H42BNO6/c1-29(2,3)37-28(35)33-24(20-14-15-21-32-38-30(4,5)31(6,7)39-32)27(34)36-26(23-18-12-9-13-19-23)25(33)22-16-10-8-11-17-22/h8-13,16-19,24-26H,14-15,20-21H2,1-7H3/t24-,25-,26+/m1/s1.
What are the key properties of tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate?
tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate has a molecular weight of 535.49 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]morpholine-4-carboxylate is sourced from PubChem (CID 66833293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).