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

C19H30BNO5 — CID 174211942

IUPACtert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCCB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H30BNO5/c1-17(2,3)24-16(22)21-14-9-8-10-15(13-14)23-12-11-20-25-18(4,5)19(6,7)26-20/h8-10,13H,11-12H2,1-7H3,(H,21,22)
InChIKeyNAIHOSCMEDSZBP-UHFFFAOYSA-N
MW363.26 g/mol
LogP4.50
Rot. Bonds5

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

tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate (PubChem CID 174211942) has the molecular formula C19H30BNO5 and a molecular weight of 363.26 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
PubChem CID174211942
Molecular FormulaC19H30BNO5
Molecular Weight363.26 g/mol
Exact Mass363.22
IUPAC Nametert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCCB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H30BNO5/c1-17(2,3)24-16(22)21-14-9-8-10-15(13-14)23-12-11-20-25-18(4,5)19(6,7)26-20/h8-10,13H,11-12H2,1-7H3,(H,21,22)
InChIKeyNAIHOSCMEDSZBP-UHFFFAOYSA-N
XLogP4.50
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[3-[2-(oxetan-3-ylamino)ethoxy]phenyl]carbamate
CID 107243444
tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate
CID 107243446
tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate
CID 42637652
tert-butyl N-[3-[4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]phenyl]carbamate
CID 156717684
tert-butyl N-[3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]carbamate
CID 156784847
methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816117
tert-butyl N-[3-[2-(oxolan-3-ylamino)ethoxy]phenyl]carbamate
CID 107243436
tert-butyl N-[3-(2,2-dimethylpropylamino)phenyl]carbamate
CID 107239782
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-[(3-methyloxetan-3-yl)methylamino]phenyl]carbamate
CID 107239965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate (CID 174211942) is tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(OCCB2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate?
The InChIKey is NAIHOSCMEDSZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO5/c1-17(2,3)24-16(22)21-14-9-8-10-15(13-14)23-12-11-20-25-18(4,5)19(6,7)26-20/h8-10,13H,11-12H2,1-7H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate?
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate has a molecular weight of 363.26 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate is sourced from PubChem (CID 174211942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).