tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate

C22H36BNO4 — CID 166438876

IUPACtert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
SMILESCN(C[C@@](C)(CB1OC(C)(C)C(C)(C)O1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36BNO4/c1-19(2,3)26-18(25)24(9)16-22(8,17-13-11-10-12-14-17)15-23-27-20(4,5)21(6,7)28-23/h10-14H,15-16H2,1-9H3/t22-/m1/s1
InChIKeySFKDPLMPQBKHJT-JOCHJYFZSA-N
MW389.35 g/mol
LogP4.90
Rot. Bonds5

About tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate

tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate (PubChem CID 166438876) has the molecular formula C22H36BNO4 and a molecular weight of 389.35 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
PubChem CID166438876
Molecular FormulaC22H36BNO4
Molecular Weight389.35 g/mol
Exact Mass389.27
IUPAC Nametert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
SMILESCN(C[C@@](C)(CB1OC(C)(C)C(C)(C)O1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H36BNO4/c1-19(2,3)26-18(25)24(9)16-22(8,17-13-11-10-12-14-17)15-23-27-20(4,5)21(6,7)28-23/h10-14H,15-16H2,1-9H3/t22-/m1/s1
InChIKeySFKDPLMPQBKHJT-JOCHJYFZSA-N
XLogP4.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate
CID 2760591
4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid, pinacol ester
CID 3415442
tert-butyl N-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 20806728
tert-Butyl 4-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)piperazine-1-carboxylate
CID 53216820
tert-butyl N-((2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)carbamate
CID 56776828
tert-butyl N-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 57366770
3-(3-(Tert-butoxycarbonylamino)propyl)phenylboronic acid pinacol ester
CID 59268472
tert-butyl N-{2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 67000000
Tert-butyl 2-methyl-2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propylcarbamate
CID 67450745
Tert-butyl1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68164790
tert-Butyl 4-fluoro-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 89735167
Tert-butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate
CID 90202778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate (CID 166438876) is tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate is CN(C[C@@](C)(CB1OC(C)(C)C(C)(C)O1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?
The InChIKey is SFKDPLMPQBKHJT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H36BNO4/c1-19(2,3)26-18(25)24(9)16-22(8,17-13-11-10-12-14-17)15-23-27-20(4,5)21(6,7)28-23/h10-14H,15-16H2,1-9H3/t22-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?
tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate has a molecular weight of 389.35 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-2-methyl-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate is sourced from PubChem (CID 166438876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).