tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate

C23H34BClN2O5 — CID 176731251

IUPACtert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34BClN2O5/c1-21(2,3)30-20(29)27-12-11-16(14-27)26(8)19(28)15-9-10-17(18(25)13-15)24-31-22(4,5)23(6,7)32-24/h9-10,13,16H,11-12,14H2,1-8H3/t16-/m1/s1
InChIKeyXYPJAGYAVIZJKW-MRXNPFEDSA-N
MW464.80 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate (PubChem CID 176731251) has the molecular formula C23H34BClN2O5 and a molecular weight of 464.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
PubChem CID176731251
Molecular FormulaC23H34BClN2O5
Molecular Weight464.80 g/mol
Exact Mass464.22
IUPAC Nametert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34BClN2O5/c1-21(2,3)30-20(29)27-12-11-16(14-27)26(8)19(28)15-9-10-17(18(25)13-15)24-31-22(4,5)23(6,7)32-24/h9-10,13,16H,11-12,14H2,1-8H3/t16-/m1/s1
InChIKeyXYPJAGYAVIZJKW-MRXNPFEDSA-N
XLogP3.72
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.80
LogP ≤ 53.72
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 (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 (3S)-3-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 176731154
tert-butyl 3-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 176731457
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
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
tert-butyl (3S)-3-[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711365
tert-butyl 3-[methyl(thiophene-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 71647088
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 176731312
tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 95783970
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 (3S)-3-[ethyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 156711364
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate is CN(C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is XYPJAGYAVIZJKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H34BClN2O5/c1-21(2,3)30-20(29)27-12-11-16(14-27)26(8)19(28)15-9-10-17(18(25)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 (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 464.80 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176731251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).