tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate

C23H34BFN2O5 — CID 176731508

IUPACtert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C23H34BFN2O5/c1-21(2,3)30-20(29)26(8)16-11-12-27(14-16)19(28)15-9-10-18(25)17(13-15)24-31-22(4,5)23(6,7)32-24/h9-10,13,16H,11-12,14H2,1-8H3/t16-/m1/s1
InChIKeyYLHCPGKEUNUIFU-MRXNPFEDSA-N
MW448.34 g/mol
LogP3.21
Rot. Bonds3

About tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 176731508) has the molecular formula C23H34BFN2O5 and a molecular weight of 448.34 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID176731508
Molecular FormulaC23H34BFN2O5
Molecular Weight448.34 g/mol
Exact Mass448.25
IUPAC Nametert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C23H34BFN2O5/c1-21(2,3)30-20(29)26(8)16-11-12-27(14-16)19(28)15-9-10-18(25)17(13-15)24-31-22(4,5)23(6,7)32-24/h9-10,13,16H,11-12,14H2,1-8H3/t16-/m1/s1
InChIKeyYLHCPGKEUNUIFU-MRXNPFEDSA-N
XLogP3.21
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 176731457
(3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731502
tert-butyl N-[1-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperidin-3-yl]-N-methylcarbamate
CID 176731103
[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731519
(3-aminopyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731521
tert-butyl (3R)-3-[methyl-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 176731385
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 176731251
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 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167735853
tert-butyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-methylcarbamate
CID 71646916
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 176731508) is tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is YLHCPGKEUNUIFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H34BFN2O5/c1-21(2,3)30-20(29)26(8)16-11-12-27(14-16)19(28)15-9-10-18(25)17(13-15)24-31-22(4,5)23(6,7)32-24/h9-10,13,16H,11-12,14H2,1-8H3/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 448.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 176731508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).