N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide

C17H30BNO3 — CID 129317517

IUPACN-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide
SMILESCCC=C(C=CC(=O)NC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H30BNO3/c1-9-10-13(11-12-14(20)19-15(2,3)4)18-21-16(5,6)17(7,8)22-18/h10-12H,9H2,1-8H3,(H,19,20)
InChIKeyIYJSOXWKPVGFOQ-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.43
Rot. Bonds4

About N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide

N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide (PubChem CID 129317517) has the molecular formula C17H30BNO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide.

Molecular Properties

Compound NameN-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide
PubChem CID129317517
Molecular FormulaC17H30BNO3
Molecular Weight307.24 g/mol
Exact Mass307.23
IUPAC NameN-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide
SMILESCCC=C(C=CC(=O)NC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H30BNO3/c1-9-10-13(11-12-14(20)19-15(2,3)4)18-21-16(5,6)17(7,8)22-18/h10-12H,9H2,1-8H3,(H,19,20)
InChIKeyIYJSOXWKPVGFOQ-UHFFFAOYSA-N
XLogP3.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
CID 163711791
(E)-N-tert-butyl-5,5-dimethylhex-2-enamide
CID 58901417
tert-butyl N-[(E)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-3-en-4-yl]carbamate
CID 174043370
methyl 2-(tert-butylamino)pent-2-enoate
CID 174833701
methyl 2,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
CID 123614658
N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide
CID 159239388
(2Z,4Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-2,4-dienal;tungsten
CID 145384664
(2E,4Z)-N-tert-butyldeca-2,4-dienamide
CID 87311123
4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboxamide
CID 57471748
ethyl 2-[[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]acetate
CID 155745743
2-(3-ethylidene-7,7-dimethyl-6-methylideneocta-1,4-dien-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123982992
(4Z)-2,3,3,7-tetramethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octa-4,7-dien-2-amine
CID 177175036

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide?
The IUPAC name of N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide (CID 129317517) is N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide.
What is the SMILES notation for N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide?
The canonical SMILES for N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide is CCC=C(C=CC(=O)NC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide?
The InChIKey is IYJSOXWKPVGFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO3/c1-9-10-13(11-12-14(20)19-15(2,3)4)18-21-16(5,6)17(7,8)22-18/h10-12H,9H2,1-8H3,(H,19,20).
What are the key properties of N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide?
N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide has a molecular weight of 307.24 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide is sourced from PubChem (CID 129317517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).