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

C26H35BFNO5 — CID 66635888

IUPACtert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)Cc1ccccc1
InChIInChI=1S/C26H35BFNO5/c1-24(2,3)32-23(30)29-19(15-18-11-9-8-10-12-18)17-31-20-13-14-21(22(28)16-20)27-33-25(4,5)26(6,7)34-27/h8-14,16,19H,15,17H2,1-7H3,(H,29,30)/t19-/m1/s1
InChIKeyFSUNKJRRFFMMOE-LJQANCHMSA-N
MW471.38 g/mol
LogP4.64
Rot. Bonds7

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

tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate (PubChem CID 66635888) has the molecular formula C26H35BFNO5 and a molecular weight of 471.38 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate
PubChem CID66635888
Molecular FormulaC26H35BFNO5
Molecular Weight471.38 g/mol
Exact Mass471.26
IUPAC Nametert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)Cc1ccccc1
InChIInChI=1S/C26H35BFNO5/c1-24(2,3)32-23(30)29-19(15-18-11-9-8-10-12-18)17-31-20-13-14-21(22(28)16-20)27-33-25(4,5)26(6,7)34-27/h8-14,16,19H,15,17H2,1-7H3,(H,29,30)/t19-/m1/s1
InChIKeyFSUNKJRRFFMMOE-LJQANCHMSA-N
XLogP4.64
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate;tert-butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate;N,N-diethylethanamine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;propan-2-yl N-propan-2-yloxycarbonyliminocarbamate;triphenylphosphane;hydrochloride
CID 159301646
(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-amine
CID 66635911
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-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
2-[4-[2,3-bis(phenylmethoxy)propoxy]-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 76584666
tert-butyl N-[1-[(5-methyl-3-pyridinyl)oxy]-3-phenylpropan-2-yl]carbamate;ethane
CID 145472824
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]carbamate
CID 11314550
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(2S)-1-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]oxy]-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 90818839
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-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate (CID 66635888) is tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate?
The InChIKey is FSUNKJRRFFMMOE-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35BFNO5/c1-24(2,3)32-23(30)29-19(15-18-11-9-8-10-12-18)17-31-20-13-14-21(22(28)16-20)27-33-25(4,5)26(6,7)34-27/h8-14,16,19H,15,17H2,1-7H3,(H,29,30)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate has a molecular weight of 471.38 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 66635888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).