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

C21H34BNO4 — CID 154708854

IUPACtert-butyl N-methyl-N-[(2S)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
SMILESCN(C[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34BNO4/c1-19(2,3)25-18(24)23(8)15-17(16-12-10-9-11-13-16)14-22-26-20(4,5)21(6,7)27-22/h9-13,17H,14-15H2,1-8H3/t17-/m1/s1
InChIKeyGZHVRHZNYNEBDA-QGZVFWFLSA-N
MW375.32 g/mol
LogP4.73
Rot. Bonds5

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

tert-butyl N-methyl-N-[(2S)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate (PubChem CID 154708854) has the molecular formula C21H34BNO4 and a molecular weight of 375.32 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-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-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
PubChem CID154708854
Molecular FormulaC21H34BNO4
Molecular Weight375.32 g/mol
Exact Mass375.26
IUPAC Nametert-butyl N-methyl-N-[(2S)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate
SMILESCN(C[C@@H](CB1OC(C)(C)C(C)(C)O1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34BNO4/c1-19(2,3)25-18(24)23(8)15-17(16-12-10-9-11-13-16)14-22-26-20(4,5)21(6,7)27-22/h9-13,17H,14-15H2,1-8H3/t17-/m1/s1
InChIKeyGZHVRHZNYNEBDA-QGZVFWFLSA-N
XLogP4.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 54.73
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 4-phenylpiperidine-1-carboxylate
CID 10015811
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
tert-Butyl 3-phenylazetidine-1-carboxylate
CID 15856657
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
(4-(((tert-Butoxycarbonyl)(methyl)amino)methyl)phenyl)boronic acid
CID 45791246
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-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-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate (CID 154708854) is tert-butyl N-methyl-N-[(2S)-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-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-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate is CN(C[C@@H](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-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?
The InChIKey is GZHVRHZNYNEBDA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H34BNO4/c1-19(2,3)25-18(24)23(8)15-17(16-12-10-9-11-13-16)14-22-26-20(4,5)21(6,7)27-22/h9-13,17H,14-15H2,1-8H3/t17-/m1/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate?
tert-butyl N-methyl-N-[(2S)-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate has a molecular weight of 375.32 g/mol, XLogP of 4.73, 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-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]carbamate is sourced from PubChem (CID 154708854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).