tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate

C24H36BFN2O5 — CID 140882392

IUPACtert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC[C@H]1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)28-15-10-8-9-14-18(28)20(29)27-17-13-11-12-16(19(17)26)25-32-23(4,5)24(6,7)33-25/h11-13,18H,8-10,14-15H2,1-7H3,(H,27,29)/t18-/m0/s1
InChIKeyJUUFZZDKXZSGLG-SFHVURJKSA-N
MW462.37 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate

tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate (PubChem CID 140882392) has the molecular formula C24H36BFN2O5 and a molecular weight of 462.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate
PubChem CID140882392
Molecular FormulaC24H36BFN2O5
Molecular Weight462.37 g/mol
Exact Mass462.27
IUPAC Nametert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC[C@H]1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)28-15-10-8-9-14-18(28)20(29)27-17-13-11-12-16(19(17)26)25-32-23(4,5)24(6,7)33-25/h11-13,18H,8-10,14-15H2,1-7H3,(H,27,29)/t18-/m0/s1
InChIKeyJUUFZZDKXZSGLG-SFHVURJKSA-N
XLogP4.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.24
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

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tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl 2-[[(2S)-1-amino-1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]carbamoyl]piperidine-1-carboxylate
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tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate (CID 140882392) is tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC[C@H]1C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate?
The InChIKey is JUUFZZDKXZSGLG-SFHVURJKSA-N. The full InChI is InChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)28-15-10-8-9-14-18(28)20(29)27-17-13-11-12-16(19(17)26)25-32-23(4,5)24(6,7)33-25/h11-13,18H,8-10,14-15H2,1-7H3,(H,27,29)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate?
tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate has a molecular weight of 462.37 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]azepane-1-carboxylate is sourced from PubChem (CID 140882392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).