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

C19H27BF3NO4 — CID 154712253

IUPACtert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27BF3NO4/c1-16(2,3)26-15(25)24-14(20-27-17(4,5)18(6,7)28-20)12-8-10-13(11-9-12)19(21,22)23/h8-11,14H,1-7H3,(H,24,25)/t14-/m0/s1
InChIKeyKLNGPRSOZDFNEU-AWEZNQCLSA-N
MW401.23 g/mol
LogP4.90
Rot. Bonds3

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

tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 154712253) has the molecular formula C19H27BF3NO4 and a molecular weight of 401.23 g/mol. Its IUPAC name is tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID154712253
Molecular FormulaC19H27BF3NO4
Molecular Weight401.23 g/mol
Exact Mass401.20
IUPAC Nametert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H27BF3NO4/c1-16(2,3)26-15(25)24-14(20-27-17(4,5)18(6,7)28-20)12-8-10-13(11-9-12)19(21,22)23/h8-11,14H,1-7H3,(H,24,25)/t14-/m0/s1
InChIKeyKLNGPRSOZDFNEU-AWEZNQCLSA-N
XLogP4.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-Butyl Benzylcarbamate
CID 4615331
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid
CID 3863163
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
3-(Aminomethyl)benzeneboronic acid, N-BOC protected
CID 3684686
2-(Aminomethyl)-4-fluorobenzeneboronic acid, N-BOC protected
CID 3685624
tert-butyl N-{[4-(pyrrolidin-3-yl)phenyl]methyl}carbamate
CID 19959052
tert-butyl N-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 20806728
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 154712253) is tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N[C@H](B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is KLNGPRSOZDFNEU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H27BF3NO4/c1-16(2,3)26-15(25)24-14(20-27-17(4,5)18(6,7)28-20)12-8-10-13(11-9-12)19(21,22)23/h8-11,14H,1-7H3,(H,24,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate?
tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 401.23 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 154712253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).