tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C21H29BN2O5 — CID 170809704

IUPACtert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cc(C#N)ccc1O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H29BN2O5/c1-19(2,3)27-18(26)24-13-16(22-28-20(4,5)21(6,7)29-22)11-15-10-14(12-23)8-9-17(15)25/h8-11,25H,13H2,1-7H3,(H,24,26)
InChIKeyOIRYSUWPSVLGED-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809704) has the molecular formula C21H29BN2O5 and a molecular weight of 400.28 g/mol. Its IUPAC name is tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809704
Molecular FormulaC21H29BN2O5
Molecular Weight400.28 g/mol
Exact Mass400.22
IUPAC Nametert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=Cc1cc(C#N)ccc1O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H29BN2O5/c1-19(2,3)27-18(26)24-13-16(22-28-20(4,5)21(6,7)29-22)11-15-10-14(12-23)8-9-17(15)25/h8-11,25H,13H2,1-7H3,(H,24,26)
InChIKeyOIRYSUWPSVLGED-UHFFFAOYSA-N
XLogP3.80
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(3-cyanophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809310
tert-butyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810107
tert-butyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809707
tert-butyl N-[3-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809143
tert-butyl N-[3-(2-amino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809290
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[3-(4-acetyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809873
tert-butyl N-[3-(4-cyano-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810022
tert-butyl N-[3-(4-fluoro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809471
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
tert-butyl N-[3-(3-amino-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809380

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809704) is tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1cc(C#N)ccc1O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is OIRYSUWPSVLGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O5/c1-19(2,3)27-18(26)24-13-16(22-28-20(4,5)21(6,7)29-22)11-15-10-14(12-23)8-9-17(15)25/h8-11,25H,13H2,1-7H3,(H,24,26).
What are the key properties of tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 400.28 g/mol, XLogP of 3.80, 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-(5-cyano-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).