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

C24H36BFN2O5 — CID 170456698

IUPACtert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Cc2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)27-17-9-8-12-28(15-17)20(29)14-16-10-11-19(26)18(13-16)25-32-23(4,5)24(6,7)33-25/h10-11,13,17H,8-9,12,14-15H2,1-7H3,(H,27,30)/t17-/m1/s1
InChIKeyZEUBYGGJECPPAF-QGZVFWFLSA-N
MW462.37 g/mol
LogP3.18
Rot. Bonds4

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

tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate (PubChem CID 170456698) has the molecular formula C24H36BFN2O5 and a molecular weight of 462.37 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate
PubChem CID170456698
Molecular FormulaC24H36BFN2O5
Molecular Weight462.37 g/mol
Exact Mass462.27
IUPAC Nametert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Cc2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)27-17-9-8-12-28(15-17)20(29)14-16-10-11-19(26)18(13-16)25-32-23(4,5)24(6,7)33-25/h10-11,13,17H,8-9,12,14-15H2,1-7H3,(H,27,30)/t17-/m1/s1
InChIKeyZEUBYGGJECPPAF-QGZVFWFLSA-N
XLogP3.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.18
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-[(3R)-1-[2-(3-bromo-4-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515927
tert-butyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]carbamate
CID 23590477
tert-butyl N-[(3R)-1-[2-(2-bromo-5-fluorophenyl)acetyl]piperidin-3-yl]carbamate
CID 176515846
2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456680
tert-butyl N-[(3R)-1-[2-(3-bromo-4-methoxyphenyl)acetyl]pyrrolidin-3-yl]carbamate
CID 176516114
tert-butyl N-[(3S)-1-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 176731589
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481
tert-butyl N-[1-(2-chloroacetyl)piperidin-3-yl]carbamate
CID 66566123
tert-butyl N-[1-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 169422679
tert-butyl N-[1-[(4-fluoro-3-iodophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 176507965
tert-butyl 3-[[3-(4-chloro-3-fluorophenyl)-2-oxopropanoyl]amino]piperidine-1-carboxylate
CID 161470649
tert-butyl 2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 70649643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate (CID 170456698) is tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)Cc2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate?
The InChIKey is ZEUBYGGJECPPAF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H36BFN2O5/c1-22(2,3)31-21(30)27-17-9-8-12-28(15-17)20(29)14-16-10-11-19(26)18(13-16)25-32-23(4,5)24(6,7)33-25/h10-11,13,17H,8-9,12,14-15H2,1-7H3,(H,27,30)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate has a molecular weight of 462.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 170456698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).