tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate

C21H34BNO6 — CID 140666734

IUPACtert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34BNO6/c1-14(24)17(23-18(25)27-19(2,3)4)13-26-16-11-9-15(10-12-16)22-28-20(5,6)21(7,8)29-22/h9-12,14,17,24H,13H2,1-8H3,(H,23,25)/t14-,17-/m1/s1
InChIKeyNYGDZJVEYIAFJR-RHSMWYFYSA-N
MW407.32 g/mol
LogP2.64
Rot. Bonds6

About tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate

tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate (PubChem CID 140666734) has the molecular formula C21H34BNO6 and a molecular weight of 407.32 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate
PubChem CID140666734
Molecular FormulaC21H34BNO6
Molecular Weight407.32 g/mol
Exact Mass407.25
IUPAC Nametert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate
SMILESC[C@@H](O)[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H34BNO6/c1-14(24)17(23-18(25)27-19(2,3)4)13-26-16-11-9-15(10-12-16)22-28-20(5,6)21(7,8)29-22/h9-12,14,17,24H,13H2,1-8H3,(H,23,25)/t14-,17-/m1/s1
InChIKeyNYGDZJVEYIAFJR-RHSMWYFYSA-N
XLogP2.64
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
tert-butyl N-[1-hydroxy-1-methoxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 170616298
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
tert-butyl N-[(2S)-1-oxo-1-(propan-2-ylamino)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamate
CID 140898727
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
tert-butyl N-[(1R)-1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 70877773
propan-2-yl N-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 140702072
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-ol
CID 59217675
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]butanoate
CID 149301534
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 67296391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate (CID 140666734) is tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate is C[C@@H](O)[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate?
The InChIKey is NYGDZJVEYIAFJR-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H34BNO6/c1-14(24)17(23-18(25)27-19(2,3)4)13-26-16-11-9-15(10-12-16)22-28-20(5,6)21(7,8)29-22/h9-12,14,17,24H,13H2,1-8H3,(H,23,25)/t14-,17-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate has a molecular weight of 407.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-hydroxy-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-yl]carbamate is sourced from PubChem (CID 140666734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).