tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate

C19H28BFN2O5 — CID 146676052

IUPACtert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C19H28BFN2O5/c1-17(2,3)26-16(25)23-22-15(24)11-12-10-13(8-9-14(12)21)20-27-18(4,5)19(6,7)28-20/h8-10H,11H2,1-7H3,(H,22,24)(H,23,25)
InChIKeyKCCMHHRUDYAVJR-UHFFFAOYSA-N
MW394.25 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate

tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate (PubChem CID 146676052) has the molecular formula C19H28BFN2O5 and a molecular weight of 394.25 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
PubChem CID146676052
Molecular FormulaC19H28BFN2O5
Molecular Weight394.25 g/mol
Exact Mass394.21
IUPAC Nametert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C19H28BFN2O5/c1-17(2,3)26-16(25)23-22-15(24)11-12-10-13(8-9-14(12)21)20-27-18(4,5)19(6,7)28-20/h8-10H,11H2,1-7H3,(H,22,24)(H,23,25)
InChIKeyKCCMHHRUDYAVJR-UHFFFAOYSA-N
XLogP2.22
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144795670
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985577
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
tert-butyl (2S)-3-[2,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156758348
tert-butyl N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398548

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate (CID 146676052) is tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F.
What is the InChIKey of tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate?
The InChIKey is KCCMHHRUDYAVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BFN2O5/c1-17(2,3)26-16(25)23-22-15(24)11-12-10-13(8-9-14(12)21)20-27-18(4,5)19(6,7)28-20/h8-10H,11H2,1-7H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate?
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate has a molecular weight of 394.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate is sourced from PubChem (CID 146676052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).