tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate

C23H31BN2O5 — CID 156717684

IUPACtert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2ccc(N)cc2B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C23H31BN2O5/c1-21(2,3)29-20(27)26-16-9-8-10-17(14-16)28-19-12-11-15(25)13-18(19)24-30-22(4,5)23(6,7)31-24/h8-14H,25H2,1-7H3,(H,26,27)
InChIKeyCDFOWTZHIGAQKH-UHFFFAOYSA-N
MW426.32 g/mol
LogP4.71
Rot. Bonds4

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

tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate (PubChem CID 156717684) has the molecular formula C23H31BN2O5 and a molecular weight of 426.32 g/mol. Its IUPAC name is tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
PubChem CID156717684
Molecular FormulaC23H31BN2O5
Molecular Weight426.32 g/mol
Exact Mass426.23
IUPAC Nametert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(Oc2ccc(N)cc2B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C23H31BN2O5/c1-21(2,3)29-20(27)26-16-9-8-10-17(14-16)28-19-12-11-15(25)13-18(19)24-30-22(4,5)23(6,7)31-24/h8-14H,25H2,1-7H3,(H,26,27)
InChIKeyCDFOWTZHIGAQKH-UHFFFAOYSA-N
XLogP4.71
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamic acid
CID 172794040
tert-butyl N-[3-(4-amino-2-chlorophenoxy)phenyl]carbamate
CID 69161019
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
CID 174211942
4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 158333363
tert-butyl N-[3-[(5-amino-2-pyridinyl)oxy]phenyl]carbamate
CID 57387079
tert-butyl N-[4-(ethoxymethoxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 15553237
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[3-(2-chloro-4-nitrophenoxy)phenyl]carbamate
CID 165179916
tert-butyl N-[3-(2-aminopyrimidin-4-yl)oxyphenyl]carbamate
CID 133062095
tert-butyl N-[3-(1-phenylethenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 177164578
tert-butyl N-(3-ethoxyphenyl)carbamate
CID 17098158

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate (CID 156717684) is tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(Oc2ccc(N)cc2B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate?
The InChIKey is CDFOWTZHIGAQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BN2O5/c1-21(2,3)29-20(27)26-16-9-8-10-17(14-16)28-19-12-11-15(25)13-18(19)24-30-22(4,5)23(6,7)31-24/h8-14H,25H2,1-7H3,(H,26,27).
What are the key properties of tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate?
tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate has a molecular weight of 426.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate is sourced from PubChem (CID 156717684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).