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

C22H32BNO7 — CID 170810131

IUPACtert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1cc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc(C=O)c1O
InChIInChI=1S/C22H32BNO7/c1-20(2,3)29-19(27)24-12-16(23-30-21(4,5)22(6,7)31-23)10-14-9-15(13-25)18(26)17(11-14)28-8/h9-11,13,26H,12H2,1-8H3,(H,24,27)
InChIKeyYVDMKVNOWARCIV-UHFFFAOYSA-N
MW433.31 g/mol
LogP3.75
Rot. Bonds6

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

tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810131) has the molecular formula C22H32BNO7 and a molecular weight of 433.31 g/mol. Its IUPAC name is tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170810131
Molecular FormulaC22H32BNO7
Molecular Weight433.31 g/mol
Exact Mass433.23
IUPAC Nametert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1cc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc(C=O)c1O
InChIInChI=1S/C22H32BNO7/c1-20(2,3)29-19(27)24-12-16(23-30-21(4,5)22(6,7)31-23)10-14-9-15(13-25)18(26)17(11-14)28-8/h9-11,13,26H,12H2,1-8H3,(H,24,27)
InChIKeyYVDMKVNOWARCIV-UHFFFAOYSA-N
XLogP3.75
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-formyl-2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810357
tert-butyl N-[3-(3-amino-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809698
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-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810087
tert-butyl N-[3-(2,6-dimethyl-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809323
tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810342
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-(5-formylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809018
tert-butyl N-[3-(6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809362
tert-butyl N-[3-(2-methoxyquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810304
tert-butyl N-[3-[2-methoxy-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810337

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810131) is tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-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-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1cc(C=C(CNC(=O)OC(C)(C)C)B2OC(C)(C)C(C)(C)O2)cc(C=O)c1O.
What is the InChIKey of tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is YVDMKVNOWARCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BNO7/c1-20(2,3)29-19(27)24-12-16(23-30-21(4,5)22(6,7)31-23)10-14-9-15(13-25)18(26)17(11-14)28-8/h9-11,13,26H,12H2,1-8H3,(H,24,27).
What are the key properties of tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 433.31 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).